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Pm8ZnRh3I4

Alexandria ALEX

Alex-ID: agm004735239 · 空间群: R-3m (#166)

基础信息

化学式
Pm8ZnRh3I4
Alex-ID
agm004735239
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
492.98
ų
晶胞参数 a
8.4121
Å
晶胞参数 b
9.3961
Å
晶胞参数 c
8.4099
Å
α 角
116.56
°
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
Pm8ZnRh3I4
Pm
8.00 · 50.0%
Zn
1.00 · 6.3%
Rh
3.00 · 18.8%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0449
eV/atom
形成能
-0.8296
eV/atom
校正后总能量
-80.8111
eV
原始总能量
-80.8111
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
11.4810
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

Pm2Zn Pm2RhI PmZn Pm3RhI3

计算时间

2023-02-05 21:32:12.601685

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: agm004735239).

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 agm004735239
data_agm004735239
_cell_length_a     8.41212
_cell_length_b     9.39611
_cell_length_c     8.40987
_cell_angle_alpha  116.55510
_cell_angle_beta   120.00885
_cell_angle_gamma  90.00000
_cell_volume       492.97665
_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 0.23542 0.68601 0.95057 1.00000
  Pm2 Pm 0.23544 0.68612 0.47088 1.00000
  Pm3 Pm 0.27025 0.31075 0.54050 1.00000
  Pm4 Pm 0.71515 0.68601 0.95057 1.00000
  Pm5 Pm 0.28485 0.31399 0.04943 1.00000
  Pm6 Pm 0.72975 0.68925 0.45950 1.00000
  Pm7 Pm 0.76456 0.31388 0.52912 1.00000
  Pm8 Pm 0.76458 0.31399 0.04943 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 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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