CuSb3(PO4)6

Alexandria ALEX

Alex-ID: agm003242554 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

CuSb3(PO4)6

Alex-ID

agm003242554

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

453.72

Å³

晶胞参数 a

8.9095

晶胞参数 b

8.9095

晶胞参数 c

8.9095

α 角

56.00

β 角

56.00

γ 角

56.00

组成

元素组成（原子分数）

组成信息

化学式

CuSb3(PO4)6

3.00 · 8.8%

24.00 · 70.6%

1.00 · 2.9%

6.00 · 17.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2539

eV/atom

校正后总能量

-244.6149

原始总能量

-227.7600

电子结构

间接带隙

0.8569

直接带隙

0.8597

费米能级态密度

-0.3421

总磁矩

1.9356

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

CuSb3(PO4)6

计算时间

2022-01-02 11:48:53

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242554).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003242554
data_agm003242554
_cell_length_a     8.90946
_cell_length_b     8.90946
_cell_length_c     8.90946
_cell_angle_alpha  55.99879
_cell_angle_beta   55.99879
_cell_angle_gamma  55.99879
_cell_volume       453.72358
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sb1 Sb 0.85054 0.85054 0.85054 1.00000
  Sb2 Sb 0.64333 0.64333 0.64333 1.00000
  Sb3 Sb 0.35747 0.35747 0.35747 1.00000
  O1 O 0.49096 0.89018 0.68985 1.00000
  O2 O 0.89018 0.68985 0.49096 1.00000
  O3 O 0.68134 0.98464 0.03993 1.00000
  O4 O 0.68985 0.49096 0.89018 1.00000
  O5 O 0.62181 0.75988 0.38779 1.00000
  O6 O 0.33589 0.97593 0.28710 1.00000
  O7 O 0.03993 0.68134 0.98464 1.00000
  O8 O 0.38779 0.62181 0.75988 1.00000
  O9 O 0.75988 0.38779 0.62181 1.00000
  O10 O 0.02402 0.71379 0.66269 1.00000
  O11 O 0.00698 0.96269 0.32209 1.00000
  O12 O 0.71379 0.66269 0.02402 1.00000
  O13 O 0.28710 0.33589 0.97593 1.00000
  O14 O 0.98464 0.03993 0.68134 1.00000
  O15 O 0.97593 0.28710 0.33589 1.00000
  O16 O 0.24362 0.61129 0.38097 1.00000
  O17 O 0.61129 0.38097 0.24362 1.00000
  O18 O 0.96269 0.32209 0.00698 1.00000
  O19 O 0.66269 0.02402 0.71379 1.00000
  O20 O 0.38097 0.24362 0.61129 1.00000
  O21 O 0.29074 0.51775 0.11976 1.00000
  O22 O 0.32209 0.00698 0.96269 1.00000
  O23 O 0.11977 0.29074 0.51775 1.00000
  O24 O 0.51775 0.11976 0.29074 1.00000
  Cu1 Cu 0.14946 0.14946 0.14946 1.00000
  P1 P 0.52955 0.96341 0.25073 1.00000
  P2 P 0.25073 0.52955 0.96341 1.00000
  P3 P 0.96341 0.25073 0.52955 1.00000
  P4 P 0.03908 0.75540 0.45932 1.00000
  P5 P 0.75540 0.45932 0.03908 1.00000
  P6 P 0.45932 0.03908 0.75540 1.00000

获取直接链接