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Pa2Ni4BOs2

Alexandria ALEX

Alex-ID: agm026257566 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Pa2Ni4BOs2
Alex-ID
agm026257566
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
130.08
ų
晶胞参数 a
5.7134
Å
晶胞参数 b
5.7134
Å
晶胞参数 c
5.7134
Å
α 角
120.87
°
β 角
120.87
°
γ 角
88.49
°

组成

元素组成（原子分数）
组成信息
化学式
Pa2Ni4BOs2
Pa
2.00 · 22.2%
Ni
4.00 · 44.4%
B
1.00 · 11.1%
Os
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-0.4387
eV/atom
校正后总能量
-75.2179
eV
原始总能量
-75.2179
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
4.6364
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_386_spg12

分解产物

Pa2Ni7 Pa2BOs6 PaB4Os PaOs

计算时间

2024-09-13 11:17:11.798824

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: agm026257566).

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 agm026257566
data_agm026257566
_cell_length_a     5.71335
_cell_length_b     5.71335
_cell_length_c     5.71335
_cell_angle_alpha  120.87459
_cell_angle_beta   120.87459
_cell_angle_gamma  88.49172
_cell_volume       130.08135
_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 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.26034 0.26034 0.52068 1.00000
  Ni2 Ni 0.73966 0.26034 0.00000 1.00000
  Ni3 Ni 0.73966 0.73966 0.47932 1.00000
  Ni4 Ni 0.26034 0.73966 0.00000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.74349 0.74349 0.00000 1.00000
  Os2 Os 0.25651 0.25651 0.00000 1.00000
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