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CsCrGeSe3

Alexandria ALEX

Alex-ID: agm021009733 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsCrGeSe3
Alex-ID
agm021009733
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
346.57
ų
晶胞参数 a
9.0264
Å
晶胞参数 b
3.8636
Å
晶胞参数 c
10.9649
Å
α 角
90.00
°
β 角
115.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsCrGeSe3
Cs
2.00 · 16.7%
Cr
2.00 · 16.7%
Ge
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0195
eV/atom
形成能
-0.6716
eV/atom
校正后总能量
-59.1975
eV
原始总能量
-59.1975
eV

电子结构

间接带隙
0.7112
eV
直接带隙
0.8703
eV
费米能级态密度
-0.0583
总磁矩
5.9959
μB

其他信息

原型 ID

ABCD3_307_spg11

分解产物

CsGeSe2 CsCr5Se8 Cs2GeSe3 Ge

计算时间

2025-02-07 01:13:35

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: agm021009733).

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 agm021009733
data_agm021009733
_cell_length_a     9.02642
_cell_length_b     3.86363
_cell_length_c     10.96494
_cell_angle_alpha  90.00000
_cell_angle_beta   115.00143
_cell_angle_gamma  90.00000
_cell_volume       346.56745
_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 0.46045 0.75000 0.73859 1.00000
  Cs2 Cs 0.53955 0.25000 0.26141 1.00000
  Cr1 Cr 0.97671 0.75000 0.84872 1.00000
  Cr2 Cr 0.02329 0.25000 0.15128 1.00000
  Ge1 Ge 0.06711 0.75000 0.43992 1.00000
  Ge2 Ge 0.93289 0.25000 0.56008 1.00000
  Se1 Se 0.13801 0.25000 0.79645 1.00000
  Se2 Se 0.86199 0.75000 0.20355 1.00000
  Se3 Se 0.76151 0.75000 0.59613 1.00000
  Se4 Se 0.23849 0.25000 0.40387 1.00000
  Se5 Se 0.83032 0.25000 0.90636 1.00000
  Se6 Se 0.16968 0.75000 0.09364 1.00000
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