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Pm5HgBi4

Alexandria ALEX

Alex-ID: agm006107906 · 空间群: I4/mmm (#139)

基础信息

化学式
Pm5HgBi4
Alex-ID
agm006107906
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
334.55
ų
晶胞参数 a
4.5570
Å
晶胞参数 b
4.5570
Å
晶胞参数 c
16.4296
Å
α 角
97.97
°
β 角
97.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5HgBi4
Pm
5.00 · 50.0%
Hg
1.00 · 10.0%
Bi
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0574
eV/atom
形成能
-0.7842
eV/atom
校正后总能量
-47.4797
eV
原始总能量
-47.4797
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
4.7658
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_28_spg139

分解产物

PmHg PmBi

计算时间

2023-10-17 19:42:09

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: agm006107906).

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 agm006107906
data_agm006107906
_cell_length_a     4.55698
_cell_length_b     4.55698
_cell_length_c     16.42960
_cell_angle_alpha  97.97160
_cell_angle_beta   97.97160
_cell_angle_gamma  90.00000
_cell_volume       334.55248
_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 0.10211 0.10211 0.20422 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.89789 0.89789 0.79578 1.00000
  Pm4 Pm 0.30000 0.30000 0.59999 1.00000
  Pm5 Pm 0.70000 0.70000 0.40001 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.40138 0.40138 0.80276 1.00000
  Bi2 Bi 0.79998 0.79998 0.59996 1.00000
  Bi3 Bi 0.20002 0.20002 0.40004 1.00000
  Bi4 Bi 0.59862 0.59862 0.19724 1.00000
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