Ca2W9O13

Alexandria ALEX

Alex-ID: agm005288852 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2W9O13

Alex-ID

agm005288852

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

315.66

Å³

晶胞参数 a

3.1929

晶胞参数 b

5.6152

晶胞参数 c

17.9251

α 角

87.16

β 角

86.89

γ 角

79.90

组成

元素组成（原子分数）

组成信息

化学式

Ca2W9O13

2.00 · 8.3%

9.00 · 37.5%

13.00 · 54.2%

能量与稳定性

凸包上方能量

0.8109

eV/atom

形成能

-1.2028

eV/atom

校正后总能量

-213.9076

原始总能量

-165.6188

电子结构

间接带隙

0.0035

直接带隙

0.2231

费米能级态密度

1.1906

总磁矩

16.0184

μB

其他信息

原型 ID

A2B9C13_5_spg2

分解产物

CaWO4 WO2 W

计算时间

2023-05-10 00:43:56.299579

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: agm005288852).

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 agm005288852
data_agm005288852
_cell_length_a     3.19288
_cell_length_b     5.61516
_cell_length_c     17.92506
_cell_angle_alpha  87.16231
_cell_angle_beta   86.88529
_cell_angle_gamma  79.89838
_cell_volume       315.65967
_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 0.51213 0.61802 0.76768 1.00000
  Ca2 Ca 0.48787 0.38198 0.23232 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.64749 0.68344 0.97165 1.00000
  W3 W 0.35251 0.31656 0.02835 1.00000
  W4 W 0.75831 0.51319 0.56414 1.00000
  W5 W 0.24169 0.48681 0.43586 1.00000
  W6 W 0.07211 0.13390 0.87553 1.00000
  W7 W 0.92789 0.86610 0.12447 1.00000
  W8 W 0.32393 0.13140 0.66640 1.00000
  W9 W 0.67607 0.86860 0.33360 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.12020 0.31295 0.77014 1.00000
  O3 O 0.87980 0.68705 0.22986 1.00000
  O4 O 0.50000 0.38700 0.90655 1.00000
  O5 O 0.50000 0.61300 0.09345 1.00000
  O6 O 0.66265 0.86631 0.86566 1.00000
  O7 O 0.33735 0.13369 0.13434 1.00000
  O8 O 0.88296 0.91555 0.70944 1.00000
  O9 O 0.11704 0.08445 0.29056 1.00000
  O10 O 0.24906 0.49798 0.64081 1.00000
  O11 O 0.75094 0.50202 0.35919 1.00000
  O12 O 0.51102 0.89393 0.57300 1.00000
  O13 O 0.48898 0.10607 0.42700 1.00000

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