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KAc2PaSe5

Alexandria ALEX

Alex-ID: agm005178290 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
KAc2PaSe5
Alex-ID
agm005178290
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
315.09
ų
晶胞参数 a
5.3733
Å
晶胞参数 b
7.7528
Å
晶胞参数 c
8.9137
Å
α 角
115.78
°
β 角
107.54
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KAc2PaSe5
K
1.00 · 11.1%
Ac
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
0.1422
eV/atom
形成能
-1.6102
eV/atom
校正后总能量
-50.7630
eV
原始总能量
-50.7630
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
6.1881
总磁矩
1.1838
μB

其他信息

原型 ID

ABC2D5_40_spg71

分解产物

Ac2PaSe5 KAc5Se8 Pa5Se6 KAcSe2

计算时间

2023-01-09 10:13:40.064009

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: agm005178290).

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 agm005178290
data_agm005178290
_cell_length_a     5.37326
_cell_length_b     7.75284
_cell_length_c     8.91368
_cell_angle_alpha  115.77795
_cell_angle_beta   107.54202
_cell_angle_gamma  90.00000
_cell_volume       315.08744
_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
  Ac1 Ac 0.20296 0.20296 0.40593 1.00000
  Ac2 Ac 0.79704 0.79704 0.59407 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.64543 0.90718 0.29087 1.00000
  Se2 Se 0.35457 0.09282 0.70913 1.00000
  Se3 Se 0.35457 0.61632 0.70913 1.00000
  Se4 Se 0.64543 0.38368 0.29087 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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