Pm5Bi4Te

Alexandria ALEX

Alex-ID: agm061243049 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Pm5Bi4Te

Alex-ID

agm061243049

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

334.83

Å³

晶胞参数 a

12.0566

晶胞参数 b

12.0566

晶胞参数 c

12.0566

α 角

158.19

β 角

149.01

γ 角

38.22

组成

元素组成（原子分数）

组成信息

化学式

Pm5Bi4Te

5.00 · 50.0%

4.00 · 40.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-1.0544

eV/atom

校正后总能量

-52.9624

原始总能量

-52.9624

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.3052

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_203_spg12

分解产物

Pm6Bi5Te Pm4Bi3Te

计算时间

2025-01-16 18:25:11

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: agm061243049).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm061243049
data_agm061243049
_cell_length_a     12.05662
_cell_length_b     12.05662
_cell_length_c     12.05662
_cell_angle_alpha  158.18992
_cell_angle_beta   149.00569
_cell_angle_gamma  38.22019
_cell_volume       334.82584
_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 0.60088 0.10088 0.50000 1.00000
  Pm2 Pm 0.79972 0.29972 0.50000 1.00000
  Pm3 Pm 0.20028 0.70028 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Pm5 Pm 0.39912 0.89912 0.50000 1.00000
  Bi1 Bi 0.90044 0.90044 0.00000 1.00000
  Bi2 Bi 0.30064 0.30064 0.00000 1.00000
  Bi3 Bi 0.69936 0.69936 0.00000 1.00000
  Bi4 Bi 0.09956 0.09956 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000

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