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Pa4AsPtSe2

Alexandria ALEX

Alex-ID: agm004854485 · 空间群: P2/m (#10)

基础信息

化学式
Pa4AsPtSe2
Alex-ID
agm004854485
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
193.88
ų
晶胞参数 a
3.9499
Å
晶胞参数 b
7.1258
Å
晶胞参数 c
7.2606
Å
α 角
71.57
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa4AsPtSe2
Pa
4.00 · 50.0%
As
1.00 · 12.5%
Pt
1.00 · 12.5%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0398
eV/atom
形成能
-1.0492
eV/atom
校正后总能量
-64.1070
eV
原始总能量
-64.1070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.7849
总磁矩
0.0007
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pa3AsSe2 PaPt

计算时间

2022-07-13 08:49:26.176741

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: agm004854485).

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 agm004854485
data_agm004854485
_cell_length_a     3.94986
_cell_length_b     7.12584
_cell_length_c     7.26057
_cell_angle_alpha  71.57498
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       193.88062
_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
  Pa1 Pa 0.00000 0.73824 0.76006 1.00000
  Pa2 Pa 1.00000 0.26176 0.23994 1.00000
  Pa3 Pa 0.50000 0.74805 0.25059 1.00000
  Pa4 Pa 0.50000 0.25195 0.74941 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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