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PmTh4Bi5

Alexandria ALEX

Alex-ID: agm006108317 · 空间群: Immm (#71)

基础信息

化学式
PmTh4Bi5
Alex-ID
agm006108317
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
342.71
ų
晶胞参数 a
4.5912
Å
晶胞参数 b
6.4896
Å
晶胞参数 c
12.1698
Å
α 角
105.46
°
β 角
100.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmTh4Bi5
Pm
1.00 · 10.0%
Th
4.00 · 40.0%
Bi
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-0.6376
eV/atom
校正后总能量
-60.2211
eV
原始总能量
-60.2211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
6.7899
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

PmTh3Bi4 Th2Bi Th3Bi4

计算时间

2023-10-17 19:58:13

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: agm006108317).

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 agm006108317
data_agm006108317
_cell_length_a     4.59118
_cell_length_b     6.48959
_cell_length_c     12.16983
_cell_angle_alpha  105.46359
_cell_angle_beta   100.87283
_cell_angle_gamma  90.00000
_cell_volume       342.71407
_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
  Th1 Th 0.40029 0.40029 0.80058 1.00000
  Th2 Th 0.80014 0.80014 0.60028 1.00000
  Th3 Th 0.19986 0.19986 0.39972 1.00000
  Th4 Th 0.59971 0.59971 0.19942 1.00000
  Bi1 Bi 0.59915 0.09915 0.19830 1.00000
  Bi2 Bi 0.80009 0.30009 0.60017 1.00000
  Bi3 Bi 0.19991 0.69991 0.39983 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Bi5 Bi 0.40085 0.90085 0.80170 1.00000
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