1、Triclinic(primitive) Basic vectors: arbitrary Volume:a1a2a3 Kpoints: gamma(0 0 0) B(1/2 0 0) F(0 0) G(0 0 1/2) Monoclinic(primitive) Basic vectors: (0 -b 0) (a sinr -a cosr 0) (0 0 c) Volume:abc sinr Kpoints: gamma(0 0 0) B(-1/2 0 0) Y(0 0) Z(0 0 ) C(0 ) D(-1/2 0 ) A(-1/2 0) (-1/2 -1/2 0) or( 0) E(-
2、1/2 ) (-1/2 -1/2 ) or(1/2 ) Monoclinic(Base centered) Basic vectors: (0 -b 0) 1/2(a sinr a cosr -c) 1/2(a sinr -a cosr c) Volume:1/2abc sinr Kpoints: gamma(0 0 0) A(-1/2 0 0) Z(0 -1/2 ) M(-1/2 -1/2 ) L(1/2 0 ) V(0 0 ) Othorhombic(Primitive) Basic vectors:(0 -b 0) (a 0 0) (0 0 c) Volume: abc Kpoints:
3、 gamma(0 0 0) Y(-1/2 0 0) X(0 0) Z(0 0 ) U(0 ) T(-1/2 0 ) S(-1/2 0) R( -1/2 ) Othorhombic(Base centered) Basic vectors: 1/2(a -b 0) 1/2(a b 0) (0 0 c) Volume: 1/2abc Kpoints: ab: gamma (0 0 0) Y(1/2 0) Z(0 0 ) T(1/2 ) S(0 0) R(0 ) ab and ac: gamma(0 0 0) X(1/2 -1/2 ) R(1/2 0 0) S(1/2 0 -1/2) T(1/2 0
4、) W(3/4 -1/4 -1/4) ba and bc: gamma(0 0 0) X(1/2 -1/2 -) R(1/2 0 0) S(1/2 0 -1/2) T(1/2 - 0) W(3/4 -1/4 -1/4) ca and cb: gamma(0 0 0) X(1/2 1/2 -) R(1/2 0 0) S(1/2 0 -1/2) T(1/2 - 0) W(3/4 -1/4 -1/4) Othorhombic(Face centered) Basic vectors: (a 0 c) 1/2(0 -b c) 1/2(a -b 0) Volume: 1/4abc Kpoints: 1/
5、a21/a2+1/b2: gamma(0 0 0) Y(0 -1/2 -1/2) X(1/2 0 ) Z(1/2 - 0) L(1/2 0 0) 1/b21/c2+1/a2 gamma(0 0 0) Y(1 1/2) X(1/2 0 ) Z(1/2 0) L(1/2 0 0) 1/a21/b2+1/c2: gamma(0 0 0) Y(0 - -1/2) X(1/2 0 -) Z(1/2 0) L(1/2 0 0) Tetragonal(primitive) Basic vectors: (a 0 0) (0 a 0) (0 0 c) Volume: a2*c Kpoints: gamma(0
6、 0 0) M(1/2 0) Z(0 0 ) A(1/2 ) R(0 ) X(0 0) Tetragonal(body-centerd) Basic vectors: 1/2(-a a c) 1/2(a -a c) 1/2(a a -c) Volume: 1/2a2*c Kpoints: ac: gamma(0 0 0) N(0 0) X(0 0 ) Z(-1/2 ) P(1/4 ) ca: gamma(0 0 0) N(0 0) X(0 0 ) Z(1/2 -) P(1/4 ) Trigonal(primitive) Basic vectors: (0 -a c) 1/2(sqrt(3)a
7、a 2c) 1/2(-sqrt(3)a a 2c) Volume: 3/2sqrt(3)a2*c Kpoints: asqrt(2)c gamma(0 0 0) Z(1/2 ) L(0 0) F(0 ) asqrt(2)c gamma(0 0 0) Z(1/2 ) L(0 0) F( 0) Hexagonal(primitive) Basic vectors:(0 -a 0) 1/2(sqrt(3) a 0) (0 0 c) Volume:1/2sqrt(3)a2*c Kpoints: gamma(0 0 0) M(0 0) A(0 0 ) L(0 ) K(-1/3 2/3 0) H(-1/3
8、 2/3 ) Cubic(primitive) Basic vectors:(a 0 0) (0 a 0) (0 0 a) Volume:a3 Kpoints: gamma(0 0 0) X(0 0) M(1/2 0) R(1/2 ) Cubic(face centered) Basic vectors: 1/2(0 a a) 1/2(a 0 a) 1/2(a a 0) Volume:1/4a3 Kpoints: gamma(0 0 0) X(1/2 0 ) L(1/2 ) W(1/2 ) Cubic(body centered) Basic vectors:1/2(-a a a) 1/2(a -a a) 1/2(a a -a) Volume:1/2a3 Kpoints: gamma(0 0 0) H(1/2 -1/2 ) P(1/4 ) N(0 0 )
