KPr(GaSe2)4

Alexandria ALEX

Alex-ID: agm060766892 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

KPr(GaSe2)4

Alex-ID

agm060766892

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

1,552.20

Å³

晶胞参数 a

15.4717

晶胞参数 b

12.8016

晶胞参数 c

12.6339

α 角

74.93

β 角

53.03

γ 角

52.04

组成

元素组成（原子分数）

组成信息

化学式

KPr(GaSe2)4

4.00 · 7.1%

16.00 · 28.6%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9468

eV/atom

校正后总能量

-236.7324

原始总能量

-236.7323

电子结构

间接带隙

1.4982

直接带隙

1.4982

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_22_spg70

分解产物

KPr(GaSe2)4

计算时间

2025-01-21 02:25:12

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: agm060766892).

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 agm060766892
data_agm060766892
_cell_length_a     15.47171
_cell_length_b     12.80159
_cell_length_c     12.63391
_cell_angle_alpha  74.92612
_cell_angle_beta   53.02981
_cell_angle_gamma  52.04406
_cell_volume       1552.20391
_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
  K1 K 0.49617 0.49617 0.00383 1.00000
  K2 K 0.75383 0.75383 0.24617 1.00000
  K3 K 0.00383 0.00383 0.49617 1.00000
  K4 K 0.24617 0.24617 0.75383 1.00000
  Pr1 Pr 0.75000 0.75000 0.75000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.25000 0.25000 0.25000 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.49370 0.76215 0.23348 1.00000
  Ga2 Ga 0.76215 0.49370 0.51067 1.00000
  Ga3 Ga 0.26111 0.98245 0.59637 1.00000
  Ga4 Ga 0.23348 0.51067 0.49370 1.00000
  Ga5 Ga 0.98889 0.26755 0.65363 1.00000
  Ga6 Ga 0.51067 0.23348 0.76215 1.00000
  Ga7 Ga 0.08994 0.65363 0.26755 1.00000
  Ga8 Ga 0.16006 0.59637 0.98245 1.00000
  Ga9 Ga 0.59637 0.16006 0.26111 1.00000
  Ga10 Ga 0.75630 0.48785 0.01652 1.00000
  Ga11 Ga 0.65363 0.08994 0.98889 1.00000
  Ga12 Ga 0.73933 0.01652 0.48785 1.00000
  Ga13 Ga 0.98245 0.26111 0.16006 1.00000
  Ga14 Ga 0.01652 0.73933 0.75630 1.00000
  Ga15 Ga 0.48785 0.75630 0.73933 1.00000
  Ga16 Ga 0.26755 0.98889 0.08994 1.00000
  Se1 Se 0.46837 0.77354 0.44332 1.00000
  Se2 Se 0.54477 0.53680 0.69845 1.00000
  Se3 Se 0.52771 0.05404 0.21735 1.00000
  Se4 Se 0.53680 0.54477 0.21997 1.00000
  Se5 Se 0.19596 0.72229 0.04910 1.00000
  Se6 Se 0.29218 0.97491 0.26942 1.00000
  Se7 Se 0.31477 0.44332 0.77354 1.00000
  Se8 Se 0.72229 0.19596 0.03265 1.00000
  Se9 Se 0.97491 0.29218 0.46349 1.00000
  Se10 Se 0.03003 0.55155 0.71320 1.00000
  Se11 Se 0.71320 0.70523 0.03003 1.00000
  Se12 Se 0.47646 0.78163 0.93523 1.00000
  Se13 Se 0.98058 0.78651 0.95782 1.00000
  Se14 Se 0.26942 0.46349 0.29218 1.00000
  Se15 Se 0.20090 0.21735 0.05404 1.00000
  Se16 Se 0.21997 0.69845 0.53680 1.00000
  Se17 Se 0.93523 0.80668 0.47646 1.00000
  Se18 Se 0.27509 0.95782 0.78651 1.00000
  Se19 Se 0.78163 0.47646 0.80668 1.00000
  Se20 Se 0.77354 0.46837 0.31477 1.00000
  Se21 Se 0.69845 0.21997 0.54477 1.00000
  Se22 Se 0.70523 0.71320 0.55155 1.00000
  Se23 Se 0.44332 0.31477 0.46837 1.00000
  Se24 Se 0.78651 0.98058 0.27509 1.00000
  Se25 Se 0.95782 0.27509 0.98058 1.00000
  Se26 Se 0.04910 0.03265 0.19596 1.00000
  Se27 Se 0.55155 0.03003 0.70523 1.00000
  Se28 Se 0.21735 0.20090 0.52771 1.00000
  Se29 Se 0.80668 0.93523 0.78163 1.00000
  Se30 Se 0.05404 0.52771 0.20090 1.00000
  Se31 Se 0.46349 0.26942 0.97491 1.00000
  Se32 Se 0.03265 0.04910 0.72229 1.00000

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