CrSbSe3

Alexandria ALEX

Alex-ID: agm005243198 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CrSbSe3

Alex-ID

agm005243198

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

485.43

Å³

晶胞参数 a

3.8460

晶胞参数 b

9.3803

晶胞参数 c

13.4555

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CrSbSe3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4032

eV/atom

校正后总能量

-104.9336

原始总能量

-104.9335

电子结构

间接带隙

0.5296

直接带隙

0.8026

费米能级态密度

-0.1948

总磁矩

11.9948

μB

其他信息

原型 ID

ABC3_148_spg62

分解产物

CrSbSe3

计算时间

2022-12-12 11:56:48.367130

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: agm005243198).

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 agm005243198
data_agm005243198
_cell_length_a     3.84603
_cell_length_b     9.38030
_cell_length_c     13.45548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.43230
_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
  Cr1 Cr 0.75000 0.15687 0.45753 1.00000
  Cr2 Cr 0.25000 0.84313 0.54247 1.00000
  Cr3 Cr 0.75000 0.65687 0.04247 1.00000
  Cr4 Cr 0.25000 0.34313 0.95753 1.00000
  Sb1 Sb 0.25000 0.47162 0.34426 1.00000
  Sb2 Sb 0.75000 0.52838 0.65574 1.00000
  Sb3 Sb 0.25000 0.97162 0.15574 1.00000
  Sb4 Sb 0.75000 0.02838 0.84426 1.00000
  Se1 Se 0.75000 0.17474 0.01826 1.00000
  Se2 Se 0.25000 0.82526 0.98174 1.00000
  Se3 Se 0.75000 0.67474 0.48174 1.00000
  Se4 Se 0.25000 0.32526 0.51826 1.00000
  Se5 Se 0.25000 0.21331 0.79044 1.00000
  Se6 Se 0.75000 0.78669 0.20956 1.00000
  Se7 Se 0.25000 0.71331 0.70956 1.00000
  Se8 Se 0.75000 0.28669 0.29044 1.00000
  Se9 Se 0.75000 0.49557 0.89371 1.00000
  Se10 Se 0.25000 0.50443 0.10629 1.00000
  Se11 Se 0.75000 0.99557 0.60629 1.00000
  Se12 Se 0.25000 0.00443 0.39371 1.00000

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