CaPH5(WO2)2

Alexandria ALEX

Alex-ID: agm005237465 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

CaPH5(WO2)2

Alex-ID

agm005237465

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

319.51

Å³

晶胞参数 a

11.2885

晶胞参数 b

11.2885

晶胞参数 c

5.6608

α 角

82.88

β 角

82.88

γ 角

149.77

组成

元素组成（原子分数）

组成信息

化学式

CaPH5(WO2)2

2.00 · 7.7%

10.00 · 38.5%

4.00 · 15.4%

8.00 · 30.8%

能量与稳定性

凸包上方能量

0.5770

eV/atom

形成能

-1.0002

eV/atom

校正后总能量

-164.7041

原始总能量

-141.6818

电子结构

间接带隙

0.0000

直接带隙

0.0703

费米能级态密度

0.8138

总磁矩

1.7509

μB

其他信息

原型 ID

ABC2D4E5_6_spg9

分解产物

Ca5P3HO13 PW H4O H2O W

计算时间

2023-05-10 17:02:07.296659

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: agm005237465).

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 agm005237465
data_agm005237465
_cell_length_a     11.28852
_cell_length_b     11.28852
_cell_length_c     5.66085
_cell_angle_alpha  82.87887
_cell_angle_beta   82.87887
_cell_angle_gamma  149.77051
_cell_volume       319.51244
_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
  Ca1 Ca 0.61379 0.01505 0.56167 1.00000
  Ca2 Ca 0.01505 0.61379 0.06167 1.00000
  P1 P 0.12391 0.49633 0.55697 1.00000
  P2 P 0.49633 0.12391 0.05697 1.00000
  H1 H 0.67941 0.46144 0.83105 1.00000
  H2 H 0.46144 0.67941 0.33105 1.00000
  H3 H 0.98364 0.91663 0.43184 1.00000
  H4 H 0.91663 0.98364 0.93184 1.00000
  H5 H 0.91102 0.77720 0.93868 1.00000
  H6 H 0.77720 0.91102 0.43868 1.00000
  H7 H 0.58138 0.47153 0.35319 1.00000
  H8 H 0.47153 0.58138 0.85319 1.00000
  H9 H 0.29075 0.42647 0.21248 1.00000
  H10 H 0.42647 0.29075 0.71248 1.00000
  W1 W 0.05911 0.13760 0.54282 1.00000
  W2 W 0.13760 0.05911 0.04282 1.00000
  W3 W 0.59485 0.59627 0.07319 1.00000
  W4 W 0.59627 0.59485 0.57319 1.00000
  O1 O 0.14820 0.58031 0.76937 1.00000
  O2 O 0.58031 0.14820 0.26937 1.00000
  O3 O 0.96048 0.23346 0.66496 1.00000
  O4 O 0.23346 0.96048 0.16496 1.00000
  O5 O 0.00775 0.47231 0.39871 1.00000
  O6 O 0.47231 0.00775 0.89871 1.00000
  O7 O 0.73785 0.42868 0.85447 1.00000
  O8 O 0.42868 0.73785 0.35447 1.00000

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