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Pm8Bi4Te3As

Alexandria ALEX

Alex-ID: agm004732030 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pm8Bi4Te3As
Alex-ID
agm004732030
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
514.98
ų
晶胞参数 a
9.0085
Å
晶胞参数 b
8.9857
Å
晶胞参数 c
9.0086
Å
α 角
120.09
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm8Bi4Te3As
Pm
8.00 · 50.0%
Bi
4.00 · 25.0%
Te
3.00 · 18.8%
As
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
-1.2024
eV/atom
校正后总能量
-86.8416
eV
原始总能量
-86.8416
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
6.5849
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Pm3Bi2Te Pm2TeAs

计算时间

2022-07-03 18:34:15.223669

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: agm004732030).

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 agm004732030
data_agm004732030
_cell_length_a     9.00852
_cell_length_b     8.98571
_cell_length_c     9.00863
_cell_angle_alpha  120.08591
_cell_angle_beta   119.99961
_cell_angle_gamma  90.00000
_cell_volume       514.97596
_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 0.24046 0.74134 0.00088 1.00000
  Pm2 Pm 0.24057 0.74144 0.48113 1.00000
  Pm3 Pm 0.24948 0.24845 0.49897 1.00000
  Pm4 Pm 0.76041 0.74134 0.00088 1.00000
  Pm5 Pm 0.23959 0.25866 0.99912 1.00000
  Pm6 Pm 0.75052 0.75155 0.50103 1.00000
  Pm7 Pm 0.75943 0.25856 0.51887 1.00000
  Pm8 Pm 0.75954 0.25866 0.99912 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
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