CaCr2O4

Alexandria ALEX

Alex-ID: agm005253096 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

CaCr2O4

Alex-ID

agm005253096

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

168.96

Å³

晶胞参数 a

6.1750

晶胞参数 b

6.1750

晶胞参数 c

6.1750

α 角

119.43

β 角

118.53

γ 角

91.78

组成

元素组成（原子分数）

组成信息

化学式

CaCr2O4

2.00 · 14.3%

4.00 · 28.6%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1012

eV/atom

形成能

-2.5818

eV/atom

校正后总能量

-118.3084

原始总能量

-104.6381

电子结构

间接带隙

2.4028

直接带隙

2.4496

费米能级态密度

0.0000

总磁矩

12.0000

μB

其他信息

原型 ID

AB2C4_54_spg74

分解产物

CaCr2O4

计算时间

2023-05-06 18:26:48.962614

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: agm005253096).

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 agm005253096
data_agm005253096
_cell_length_a     6.17499
_cell_length_b     6.17499
_cell_length_c     6.17499
_cell_angle_alpha  119.42600
_cell_angle_beta   118.53275
_cell_angle_gamma  91.77875
_cell_volume       168.96027
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.50000 1.00000
  O1 O 0.77685 0.23561 0.54124 1.00000
  O2 O 0.76366 0.23517 0.97151 1.00000
  O3 O 0.19437 0.23561 0.95876 1.00000
  O4 O 0.23634 0.20784 0.47151 1.00000
  O5 O 0.80563 0.76439 0.04124 1.00000
  O6 O 0.23634 0.76483 0.02849 1.00000
  O7 O 0.76366 0.79216 0.52849 1.00000
  O8 O 0.22315 0.76439 0.45876 1.00000

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