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CsCdWO4

Alexandria ALEX

Alex-ID: agm005049385 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsCdWO4
Alex-ID
agm005049385
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
303.91
ų
晶胞参数 a
5.6391
Å
晶胞参数 b
6.1931
Å
晶胞参数 c
9.5131
Å
α 角
90.00
°
β 角
113.83
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsCdWO4
Cs
2.00 · 14.3%
Cd
2.00 · 14.3%
W
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1553
eV/atom
形成能
-1.8229
eV/atom
校正后总能量
-94.6528
eV
原始总能量
-80.3325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.8260
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_562_spg11

分解产物

CdWO4 Cs2WO4 Cd

计算时间

2022-07-15 21:46:51.057168

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: agm005049385).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005049385
data_agm005049385
_cell_length_a     5.63910
_cell_length_b     6.19312
_cell_length_c     9.51313
_cell_angle_alpha  90.00000
_cell_angle_beta   113.82797
_cell_angle_gamma  90.00000
_cell_volume       303.91413
_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 0.59653 0.75000 0.89928 1.00000
  Cs2 Cs 0.40347 0.25000 0.10072 1.00000
  Cd1 Cd 0.91542 0.75000 0.56224 1.00000
  Cd2 Cd 0.08458 0.25000 0.43776 1.00000
  W1 W 0.23578 0.75000 0.29287 1.00000
  W2 W 0.76422 0.25000 0.70713 1.00000
  O1 O 0.96709 0.49315 0.75780 1.00000
  O2 O 0.03291 0.99315 0.24220 1.00000
  O3 O 0.03291 0.50685 0.24220 1.00000
  O4 O 0.96709 0.00685 0.75780 1.00000
  O5 O 0.41142 0.75000 0.17154 1.00000
  O6 O 0.58858 0.25000 0.82846 1.00000
  O7 O 0.46769 0.75000 0.49389 1.00000
  O8 O 0.53231 0.25000 0.50611 1.00000
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