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Ca2CrO8

Alexandria ALEX

Alex-ID: agm005508564 · 空间群: Cm (#8)

基础信息

化学式
Ca2CrO8
Alex-ID
agm005508564
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
156.22
ų
晶胞参数 a
5.7360
Å
晶胞参数 b
5.7360
Å
晶胞参数 c
4.8760
Å
α 角
81.10
°
β 角
81.10
°
γ 角
84.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CrO8
Ca
2.00 · 18.2%
Cr
1.00 · 9.1%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0913
eV/atom
形成能
-1.9995
eV/atom
校正后总能量
-75.2873
eV
原始总能量
-67.6560
eV

电子结构

间接带隙
0.4358
eV
直接带隙
0.4993
eV
费米能级态密度
-0.1456
总磁矩
2.0018
μB

其他信息

原型 ID

AB2C8_238_spg8

分解产物

CaO8 CaCrO4 CaO

计算时间

2023-03-16 08:30:47.770728

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: agm005508564).

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 agm005508564
data_agm005508564
_cell_length_a     5.73596
_cell_length_b     5.73596
_cell_length_c     4.87599
_cell_angle_alpha  81.10155
_cell_angle_beta   81.10155
_cell_angle_gamma  84.80375
_cell_volume       156.22233
_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 0.44067 0.94849 0.91814 1.00000
  Ca2 Ca 0.94849 0.44067 0.91814 1.00000
  Cr1 Cr 0.83435 0.83435 0.30593 1.00000
  O1 O 0.74837 0.10313 0.16311 1.00000
  O2 O 0.10313 0.74837 0.16311 1.00000
  O3 O 0.80925 0.80925 0.65558 1.00000
  O4 O 0.65488 0.65488 0.21853 1.00000
  O5 O 0.19808 0.19808 0.30048 1.00000
  O6 O 0.54233 0.36887 0.78554 1.00000
  O7 O 0.36887 0.54233 0.78554 1.00000
  O8 O 0.17097 0.17097 0.58140 1.00000
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