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Ca2W3O8

Alexandria ALEX

Alex-ID: agm005270331 · 空间群: C2/m (#12)

基础信息

化学式
Ca2W3O8
Alex-ID
agm005270331
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
180.88
ų
晶胞参数 a
6.4683
Å
晶胞参数 b
6.4683
Å
晶胞参数 c
5.5689
Å
α 角
72.43
°
β 角
72.43
°
γ 角
55.68
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2W3O8
Ca
2.00 · 15.4%
W
3.00 · 23.1%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2262
eV/atom
形成能
-2.3079
eV/atom
校正后总能量
-112.5319
eV
原始总能量
-93.8606
eV

电子结构

间接带隙
1.1679
eV
直接带隙
1.2983
eV
费米能级态密度
-0.0020
总磁矩
4.0011
μB

其他信息

原型 ID

A2B3C8_9_spg12

分解产物

CaWO4 W

计算时间

2023-05-06 14:08:54.598453

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: agm005270331).

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 agm005270331
data_agm005270331
_cell_length_a     6.46830
_cell_length_b     6.46830
_cell_length_c     5.56887
_cell_angle_alpha  72.42911
_cell_angle_beta   72.42911
_cell_angle_gamma  55.68326
_cell_volume       180.87617
_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 0.28405 0.28405 0.67026 1.00000
  Ca2 Ca 0.71595 0.71595 0.32974 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.23690 0.76310 0.00000 1.00000
  W3 W 0.76310 0.23690 0.00000 1.00000
  O1 O 0.59774 0.59774 0.06862 1.00000
  O2 O 0.40226 0.40226 0.93138 1.00000
  O3 O 0.11746 0.11746 0.10152 1.00000
  O4 O 0.88254 0.88254 0.89848 1.00000
  O5 O 0.66929 0.11794 0.38411 1.00000
  O6 O 0.11794 0.66929 0.38411 1.00000
  O7 O 0.88206 0.33071 0.61589 1.00000
  O8 O 0.33071 0.88206 0.61589 1.00000
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