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Pm8Ga3IrI4

Alexandria ALEX

Alex-ID: agm004734883 · 空间群: R-3m (#166)

基础信息

化学式
Pm8Ga3IrI4
Alex-ID
agm004734883
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
498.41
ų
晶胞参数 a
8.6374
Å
晶胞参数 b
9.1827
Å
晶胞参数 c
8.6450
Å
α 角
118.11
°
β 角
119.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8Ga3IrI4
Pm
8.00 · 50.0%
Ga
3.00 · 18.8%
Ir
1.00 · 6.3%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0908
eV/atom
形成能
-0.7856
eV/atom
校正后总能量
-74.7236
eV
原始总能量
-74.7236
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0215
eV
费米能级态密度
14.3316
总磁矩
0.0004
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

Pm2IrI Pm5Ir2 PmGa Pm3GaI3

计算时间

2023-02-03 15:12:37.816597

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: agm004734883).

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 agm004734883
data_agm004734883
_cell_length_a     8.63739
_cell_length_b     9.18267
_cell_length_c     8.64497
_cell_angle_alpha  118.11443
_cell_angle_beta   119.97100
_cell_angle_gamma  90.00000
_cell_volume       498.41008
_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 0.22513 0.69695 0.97186 1.00000
  Pm2 Pm 0.22540 0.69735 0.45081 1.00000
  Pm3 Pm 0.26187 0.28552 0.52373 1.00000
  Pm4 Pm 0.74673 0.69695 0.97186 1.00000
  Pm5 Pm 0.25327 0.30305 0.02814 1.00000
  Pm6 Pm 0.73813 0.71448 0.47627 1.00000
  Pm7 Pm 0.77460 0.30265 0.54919 1.00000
  Pm8 Pm 0.77487 0.30305 0.02814 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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