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PaNiBr6

Alexandria ALEX

Alex-ID: agm005807286 · 空间群: C2/m (#12)

基础信息

化学式
PaNiBr6
Alex-ID
agm005807286
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
296.85
ų
晶胞参数 a
7.3003
Å
晶胞参数 b
7.3634
Å
晶胞参数 c
7.3634
Å
α 角
120.92
°
β 角
103.85
°
γ 角
103.85
°

组成

元素组成(原子分数)
组成信息
化学式
PaNiBr6
Pa
1.00 · 12.5%
Ni
1.00 · 12.5%
Br
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0827
eV/atom
形成能
-1.0430
eV/atom
校正后总能量
-33.6637
eV
原始总能量
-33.6637
eV

电子结构

间接带隙
0.1652
eV
直接带隙
0.1677
eV
费米能级态密度
4.2778
总磁矩
0.9302
μB

其他信息

原型 ID

ABC6_773_spg12

分解产物

PaBr5 NiBr2 Ni

计算时间

2023-07-25 01:05:19.469438

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: agm005807286).

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 agm005807286
data_agm005807286
_cell_length_a     7.30032
_cell_length_b     7.36344
_cell_length_c     7.36345
_cell_angle_alpha  120.91832
_cell_angle_beta   103.85332
_cell_angle_gamma  103.85334
_cell_volume       296.84776
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.77330 0.62993 0.92201 1.00000
  Br2 Br 0.77330 0.92201 0.62993 1.00000
  Br3 Br 0.22670 0.07799 0.37007 1.00000
  Br4 Br 0.22670 0.37007 0.07799 1.00000
  Br5 Br 0.71405 0.28677 0.28677 1.00000
  Br6 Br 0.28595 0.71323 0.71323 1.00000
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