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Pm8As3Se4N

Alexandria ALEX

Alex-ID: agm004722166 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pm8As3Se4N
Alex-ID
agm004722166
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
406.02
ų
晶胞参数 a
8.2633
Å
晶胞参数 b
8.3601
Å
晶胞参数 c
8.2640
Å
α 角
119.62
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm8As3Se4N
Pm
8.00 · 50.0%
As
3.00 · 18.8%
Se
4.00 · 25.0%
N
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
-1.6831
eV/atom
校正后总能量
-100.7979
eV
原始总能量
-100.7979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
6.1037
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

Pm3AsSe2 Pm2AsSe Pm3SeN2

计算时间

2023-02-05 00:13:19.720802

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: agm004722166).

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 agm004722166
data_agm004722166
_cell_length_a     8.26335
_cell_length_b     8.36014
_cell_length_c     8.26401
_cell_angle_alpha  119.61847
_cell_angle_beta   119.99735
_cell_angle_gamma  90.00000
_cell_volume       406.01601
_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
  Pm1 Pm 0.22877 0.72294 0.99419 1.00000
  Pm2 Pm 0.22894 0.72311 0.45788 1.00000
  Pm3 Pm 0.25325 0.25978 0.50649 1.00000
  Pm4 Pm 0.76542 0.72294 0.99419 1.00000
  Pm5 Pm 0.23458 0.27706 0.00581 1.00000
  Pm6 Pm 0.74675 0.74022 0.49351 1.00000
  Pm7 Pm 0.77106 0.27689 0.54212 1.00000
  Pm8 Pm 0.77123 0.27706 0.00581 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
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