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CaSi2WO6

Alexandria ALEX

Alex-ID: agm005247798 · 空间群: C2/c (#15)

基础信息

化学式
CaSi2WO6
Alex-ID
agm005247798
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
244.34
ų
晶胞参数 a
6.9695
Å
晶胞参数 b
6.9695
Å
晶胞参数 c
5.1613
Å
α 角
81.93
°
β 角
81.93
°
γ 角
82.83
°

组成

元素组成(原子分数)
组成信息
化学式
CaSi2WO6
Ca
2.00 · 10.0%
Si
4.00 · 20.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3562
eV/atom
形成能
-2.6580
eV/atom
校正后总能量
-164.2608
eV
原始总能量
-147.1313
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2220
eV
费米能级态密度
0.7315
总磁矩
4.0672
μB

其他信息

原型 ID

ABC2D6_623_spg15

分解产物

CaSiO3 SiO2 W WO2

计算时间

2023-05-08 12:47:46.746204

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: agm005247798).

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 agm005247798
data_agm005247798
_cell_length_a     6.96950
_cell_length_b     6.96950
_cell_length_c     5.16130
_cell_angle_alpha  81.92669
_cell_angle_beta   81.92669
_cell_angle_gamma  82.83031
_cell_volume       244.34381
_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 0.28959 0.71041 0.75000 1.00000
  Ca2 Ca 0.71041 0.28959 0.25000 1.00000
  Si1 Si 0.20387 0.38985 0.28054 1.00000
  Si2 Si 0.61015 0.79613 0.21946 1.00000
  Si3 Si 0.38985 0.20387 0.78054 1.00000
  Si4 Si 0.79613 0.61015 0.71946 1.00000
  W1 W 0.08312 0.91688 0.25000 1.00000
  W2 W 0.91688 0.08312 0.75000 1.00000
  O1 O 0.31575 0.38583 0.55020 1.00000
  O2 O 0.61417 0.68425 0.94980 1.00000
  O3 O 0.68425 0.61417 0.44980 1.00000
  O4 O 0.38583 0.31575 0.05020 1.00000
  O5 O 0.13231 0.61063 0.17297 1.00000
  O6 O 0.38937 0.86769 0.32703 1.00000
  O7 O 0.86769 0.38937 0.82703 1.00000
  O8 O 0.61063 0.13231 0.67297 1.00000
  O9 O 0.23567 0.04116 0.83932 1.00000
  O10 O 0.95884 0.76433 0.66068 1.00000
  O11 O 0.04116 0.23567 0.33932 1.00000
  O12 O 0.76433 0.95884 0.16068 1.00000
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