导航

HEAS Data Platform · 材料科学计算数据库

K3Pa3AuSe8

Alexandria ALEX

Alex-ID: agm004688981 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K3Pa3AuSe8
Alex-ID
agm004688981
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
469.53
ų
晶胞参数 a
8.8224
Å
晶胞参数 b
8.1798
Å
晶胞参数 c
8.8206
Å
α 角
113.97
°
β 角
90.00
°
γ 角
122.63
°

组成

元素组成（原子分数）
组成信息
化学式
K3Pa3AuSe8
K
3.00 · 20.0%
Pa
3.00 · 20.0%
Au
1.00 · 6.7%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1351
eV/atom
形成能
-1.1820
eV/atom
校正后总能量
-80.7345
eV
原始总能量
-80.7345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
14.0236
总磁矩
3.0079
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

PaAu4 K3(PaSe3)2 KPa2Se5 Au

计算时间

2022-07-02 18:47:37.203607

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: agm004688981).

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 agm004688981
data_agm004688981
_cell_length_a     8.82241
_cell_length_b     8.17975
_cell_length_c     8.82057
_cell_angle_alpha  113.97191
_cell_angle_beta   90.00000
_cell_angle_gamma  122.63487
_cell_volume       469.53113
_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 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26093 0.52185 0.29067 1.00000
  Se2 Se 0.73907 0.47815 0.70933 1.00000
  Se3 Se 0.78964 0.57929 0.31674 1.00000
  Se4 Se 0.21036 0.42071 0.68326 1.00000
  Se5 Se 0.73649 0.04848 0.27790 1.00000
  Se6 Se 0.26351 0.95152 0.72210 1.00000
  Se7 Se 0.31198 0.04848 0.27790 1.00000
  Se8 Se 0.68802 0.95152 0.72210 1.00000
获取直接链接