CsCdB(PO4)2

Alexandria ALEX

Alex-ID: agm010933686 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsCdB(PO4)2

Alex-ID

agm010933686

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

414.89

Å³

晶胞参数 a

7.7096

晶胞参数 b

8.1596

晶胞参数 c

8.5531

α 角

59.63

β 角

63.49

γ 角

74.72

组成

元素组成（原子分数）

组成信息

化学式

CsCdB(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5996

eV/atom

校正后总能量

-185.4765

原始总能量

-174.2398

电子结构

间接带隙

4.0303

直接带隙

4.0831

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCD2E8_16_spg2

分解产物

CsCdB(PO4)2

计算时间

2024-12-30 22:51:57

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: agm010933686).

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 agm010933686
data_agm010933686
_cell_length_a     7.70955
_cell_length_b     8.15962
_cell_length_c     8.55305
_cell_angle_alpha  59.62630
_cell_angle_beta   63.48938
_cell_angle_gamma  74.71670
_cell_volume       414.88746
_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
  Cs1 Cs 0.26809 0.76329 0.57140 1.00000
  Cs2 Cs 0.73191 0.23671 0.42860 1.00000
  Cd1 Cd 0.21441 0.44680 0.25955 1.00000
  Cd2 Cd 0.78559 0.55320 0.74045 1.00000
  B1 B 0.29123 0.98759 0.94487 1.00000
  B2 B 0.70877 0.01241 0.05513 1.00000
  P1 P 0.04711 0.15905 0.73111 1.00000
  P2 P 0.43580 0.28755 0.92715 1.00000
  P3 P 0.56420 0.71245 0.07285 1.00000
  P4 P 0.95289 0.84095 0.26889 1.00000
  O1 O 0.20304 0.01357 0.81196 1.00000
  O2 O 0.24781 0.36255 0.04314 1.00000
  O3 O 0.10428 0.18055 0.52548 1.00000
  O4 O 0.96716 0.65597 0.25953 1.00000
  O5 O 0.79696 0.98643 0.18804 1.00000
  O6 O 0.43982 0.82761 0.93986 1.00000
  O7 O 0.60339 0.84183 0.13862 1.00000
  O8 O 0.15139 0.94412 0.14504 1.00000
  O9 O 0.84861 0.05588 0.85496 1.00000
  O10 O 0.44245 0.55302 0.26494 1.00000
  O11 O 0.89572 0.81945 0.47452 1.00000
  O12 O 0.03284 0.34403 0.74047 1.00000
  O13 O 0.56018 0.17239 0.06014 1.00000
  O14 O 0.55755 0.44698 0.73506 1.00000
  O15 O 0.39661 0.15817 0.86138 1.00000
  O16 O 0.75219 0.63745 0.95686 1.00000

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