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Pm3Bi2As

Alexandria ALEX

Alex-ID: agm005653601 · 空间群: I4/mmm (#139)

基础信息

化学式
Pm3Bi2As
Alex-ID
agm005653601
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
189.62
ų
晶胞参数 a
4.4755
Å
晶胞参数 b
4.4755
Å
晶胞参数 c
9.9818
Å
α 角
102.95
°
β 角
102.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Bi2As
Pm
3.00 · 50.0%
Bi
2.00 · 33.3%
As
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-1.0939
eV/atom
校正后总能量
-33.2270
eV
原始总能量
-33.2270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
0.8600
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

PmBi PmAs

计算时间

2023-08-07 04:46:50.489640

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: agm005653601).

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 agm005653601
data_agm005653601
_cell_length_a     4.47552
_cell_length_b     4.47553
_cell_length_c     9.98177
_cell_angle_alpha  102.95426
_cell_angle_beta   102.95488
_cell_angle_gamma  90.00260
_cell_volume       189.62349
_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 0.93402 0.93603 0.87396 1.00000
  Pm2 Pm 0.27740 0.27866 0.56016 1.00000
  Pm3 Pm 0.59120 0.59245 0.18776 1.00000
  Bi1 Bi 0.10336 0.10455 0.21202 1.00000
  Bi2 Bi 0.76529 0.76649 0.53589 1.00000
  As1 As 0.43409 0.43594 0.87396 1.00000
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