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Ni(PtSe2)4

Alexandria ALEX

Alex-ID: agm060154733 · 空间群: F-43m (#216)

基础信息

化学式
Ni(PtSe2)4
Alex-ID
agm060154733
元素数
3
位点数
13
空间群
F-43m (#216)
晶系
cubic
体积
287.86
ų
晶胞参数 a
7.4114
Å
晶胞参数 b
7.4114
Å
晶胞参数 c
7.4114
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni(PtSe2)4
Ni
1.00 · 7.7%
Pt
4.00 · 30.8%
Se
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.3292
eV/atom
校正后总能量
-62.3404
eV
原始总能量
-62.3404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1503
eV
费米能级态密度
4.2055
总磁矩
0.0003
μB

其他信息

原型 ID

AB4C8_11_spg216

分解产物

Ni3Se2 Pt5Se4 PtSe2

计算时间

2024-12-08 18:51:46

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: agm060154733).

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 agm060154733
data_agm060154733
_cell_length_a     7.41140
_cell_length_b     7.41140
_cell_length_c     7.41140
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       287.86240
_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
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Pt1 Pt 0.87369 0.37892 0.87369 1.00000
  Pt2 Pt 0.87369 0.87369 0.37892 1.00000
  Pt3 Pt 0.37892 0.87369 0.87369 1.00000
  Pt4 Pt 0.87369 0.87369 0.87369 1.00000
  Se1 Se 0.63394 0.09818 0.63394 1.00000
  Se2 Se 0.63394 0.63394 0.09818 1.00000
  Se3 Se 0.09818 0.63394 0.63394 1.00000
  Se4 Se 0.63394 0.63394 0.63394 1.00000
  Se5 Se 0.11812 0.64564 0.11812 1.00000
  Se6 Se 0.11812 0.11812 0.64564 1.00000
  Se7 Se 0.64564 0.11812 0.11812 1.00000
  Se8 Se 0.11812 0.11812 0.11812 1.00000
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