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KSm2PaSe5

Alexandria ALEX

Alex-ID: agm005178285 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
KSm2PaSe5
Alex-ID
agm005178285
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
285.18
ų
晶胞参数 a
5.3040
Å
晶胞参数 b
7.5053
Å
晶胞参数 c
8.5108
Å
α 角
116.16
°
β 角
108.16
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KSm2PaSe5
K
1.00 · 11.1%
Sm
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1872
eV/atom
形成能
-1.4915
eV/atom
校正后总能量
-50.9245
eV
原始总能量
-50.9245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
5.6629
总磁矩
0.4753
μB

其他信息

原型 ID

ABC2D5_40_spg71

分解产物

Pa2Se3 KSmSe2 Sm2Se3

计算时间

2023-01-09 10:16:00.875040

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: agm005178285).

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 agm005178285
data_agm005178285
_cell_length_a     5.30404
_cell_length_b     7.50535
_cell_length_c     8.51084
_cell_angle_alpha  116.16315
_cell_angle_beta   108.15598
_cell_angle_gamma  90.00000
_cell_volume       285.17746
_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 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.20175 0.20175 0.40350 1.00000
  Sm2 Sm 0.79825 0.79825 0.59650 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.65105 0.91034 0.30210 1.00000
  Se2 Se 0.34895 0.08966 0.69790 1.00000
  Se3 Se 0.34895 0.60824 0.69790 1.00000
  Se4 Se 0.65105 0.39176 0.30210 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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