Cs2CrO4

Alexandria ALEX

Alex-ID: agm040407518 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Cs2CrO4

Alex-ID

agm040407518

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

331.94

Å³

晶胞参数 a

6.5206

晶胞参数 b

6.5206

晶胞参数 c

9.0147

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2CrO4

4.00 · 28.6%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-2.0629

eV/atom

校正后总能量

-91.2184

原始总能量

-81.5740

电子结构

间接带隙

3.0580

直接带隙

3.1046

费米能级态密度

0.0000

总磁矩

0.2997

μB

其他信息

原型 ID

AB2C4_91_spg5

分解产物

Cs2CrO4

计算时间

2024-10-25 14:06:48.511780

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: agm040407518).

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 agm040407518
data_agm040407518
_cell_length_a     6.52059
_cell_length_b     6.52059
_cell_length_c     9.01466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       331.93588
_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
  Cs1 Cs 0.33333 0.66667 0.70774 1.00000
  Cs2 Cs 0.66667 0.33333 0.29226 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.33333 0.66667 0.21210 1.00000
  Cr2 Cr 0.66667 0.33333 0.78790 1.00000
  O1 O 0.33333 0.66667 0.02843 1.00000
  O2 O 0.66667 0.33333 0.97157 1.00000
  O3 O 0.19347 0.80653 0.27392 1.00000
  O4 O 0.80653 0.19347 0.72608 1.00000
  O5 O 0.19347 0.38694 0.27392 1.00000
  O6 O 0.80653 0.61306 0.72608 1.00000
  O7 O 0.61306 0.80653 0.27392 1.00000
  O8 O 0.38694 0.19347 0.72608 1.00000

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