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Pm8GaIr3Br4

Alexandria ALEX

Alex-ID: agm004715212 · 空间群: R-3m (#166)

基础信息

化学式
Pm8GaIr3Br4
Alex-ID
agm004715212
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
466.38
ų
晶胞参数 a
8.3743
Å
晶胞参数 b
9.0797
Å
晶胞参数 c
8.3711
Å
α 角
117.48
°
β 角
120.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8GaIr3Br4
Pm
8.00 · 50.0%
Ga
1.00 · 6.3%
Ir
3.00 · 18.8%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-1.0267
eV/atom
校正后总能量
-90.7353
eV
原始总能量
-90.7353
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
12.1094
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Pm5Ir2 Pm3IrBr3 PmGa Pm5Ir3

计算时间

2022-07-05 09:30:12.322616

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: agm004715212).

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 agm004715212
data_agm004715212
_cell_length_a     8.37428
_cell_length_b     9.07966
_cell_length_c     8.37114
_cell_angle_alpha  117.48041
_cell_angle_beta   120.01242
_cell_angle_gamma  90.00000
_cell_volume       466.38031
_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 0.23978 0.69793 0.95870 1.00000
  Pm2 Pm 0.23973 0.69799 0.47946 1.00000
  Pm3 Pm 0.26692 0.30138 0.53384 1.00000
  Pm4 Pm 0.71892 0.69793 0.95870 1.00000
  Pm5 Pm 0.28108 0.30207 0.04130 1.00000
  Pm6 Pm 0.73308 0.69862 0.46616 1.00000
  Pm7 Pm 0.76027 0.30201 0.52054 1.00000
  Pm8 Pm 0.76022 0.30207 0.04130 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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