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PmHf3Bi5

Alexandria ALEX

Alex-ID: agm072579397 · 空间群: P6/mmm (#191)

基础信息

化学式
PmHf3Bi5
Alex-ID
agm072579397
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
272.12
ų
晶胞参数 a
6.0634
Å
晶胞参数 b
6.0634
Å
晶胞参数 c
8.5465
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmHf3Bi5
Pm
1.00 · 11.1%
Hf
3.00 · 33.3%
Bi
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2404
eV/atom
形成能
-0.0985
eV/atom
校正后总能量
-54.9020
eV
原始总能量
-54.9020
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
5.0652
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1256_spg191

分解产物

HfBi2 Pm3HfBi5 HfBi

计算时间

2025-02-17 18:19:08

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: agm072579397).

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 agm072579397
data_agm072579397
_cell_length_a     6.06343
_cell_length_b     6.06343
_cell_length_c     8.54648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.11638
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.66667 0.33333 0.80227 1.00000
  Bi3 Bi 0.33333 0.66667 0.19773 1.00000
  Bi4 Bi 0.33333 0.66667 0.80227 1.00000
  Bi5 Bi 0.66667 0.33333 0.19773 1.00000
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