CsGePSe4

Alexandria ALEX

Alex-ID: agm018851112 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CsGePSe4

Alex-ID

agm018851112

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

953.06

Å³

晶胞参数 a

6.9702

晶胞参数 b

7.4526

晶胞参数 c

18.3472

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

CsGePSe4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0682

eV/atom

形成能

-0.4373

eV/atom

校正后总能量

-111.6296

原始总能量

-111.6296

电子结构

间接带隙

1.4447

直接带隙

1.4665

费米能级态密度

-0.0006

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_23_spg19

分解产物

Cs2Ge2Se5 Cs4Ge(PSe3)4 GeSe2 P

计算时间

2025-04-01 18:24:23

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: agm018851112).

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

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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 agm018851112
data_agm018851112
_cell_length_a     6.97017
_cell_length_b     7.45260
_cell_length_c     18.34723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       953.06310
_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 0.25000 0.53514 0.27103 1.00000
  Cs2 Cs 0.75000 0.46486 0.72897 1.00000
  Cs3 Cs 0.75000 0.03514 0.22897 1.00000
  Cs4 Cs 0.25000 0.96486 0.77103 1.00000
  Ge1 Ge 0.25000 0.75777 0.99984 1.00000
  Ge2 Ge 0.75000 0.24223 0.00016 1.00000
  Ge3 Ge 0.75000 0.25777 0.50016 1.00000
  Ge4 Ge 0.25000 0.74223 0.49984 1.00000
  P1 P 0.75000 0.68181 0.41665 1.00000
  P2 P 0.25000 0.31819 0.58335 1.00000
  P3 P 0.75000 0.81819 0.91665 1.00000
  P4 P 0.25000 0.18181 0.08335 1.00000
  Se1 Se 0.75000 0.59539 0.53414 1.00000
  Se2 Se 0.25000 0.40461 0.46586 1.00000
  Se3 Se 0.49533 0.86113 0.39920 1.00000
  Se4 Se 0.99533 0.13887 0.60080 1.00000
  Se5 Se 0.50467 0.13887 0.60080 1.00000
  Se6 Se 0.00467 0.86113 0.39920 1.00000
  Se7 Se 0.75000 0.90461 0.03414 1.00000
  Se8 Se 0.25000 0.09539 0.96586 1.00000
  Se9 Se 0.75000 0.45921 0.33944 1.00000
  Se10 Se 0.25000 0.54079 0.66056 1.00000
  Se11 Se 0.75000 0.04079 0.83944 1.00000
  Se12 Se 0.25000 0.95921 0.16056 1.00000
  Se13 Se 0.49533 0.63887 0.89920 1.00000
  Se14 Se 0.99533 0.36113 0.10080 1.00000
  Se15 Se 0.50467 0.36113 0.10080 1.00000
  Se16 Se 0.00467 0.63887 0.89920 1.00000

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