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LaPm2ThBi4

Alexandria ALEX

Alex-ID: agm041237334 · 空间群: P2/m (#10)

基础信息

化学式
LaPm2ThBi4
Alex-ID
agm041237334
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
277.54
ų
晶胞参数 a
7.9665
Å
晶胞参数 b
4.6195
Å
晶胞参数 c
8.0001
Å
α 角
90.00
°
β 角
109.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaPm2ThBi4
La
1.00 · 12.5%
Pm
2.00 · 25.0%
Th
1.00 · 12.5%
Bi
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0021
eV/atom
形成能
-0.8933
eV/atom
校正后总能量
-44.5217
eV
原始总能量
-44.5216
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
1.7999
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

Pm3ThBi4 La2PmThBi4

计算时间

2024-12-03 09:17:27

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: agm041237334).

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 agm041237334
data_agm041237334
_cell_length_a     7.96647
_cell_length_b     4.61953
_cell_length_c     8.00010
_cell_angle_alpha  90.00000
_cell_angle_beta   109.49228
_cell_angle_gamma  90.00000
_cell_volume       277.54029
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.74763 0.00000 0.25181 1.00000
  Bi2 Bi 0.25237 0.00000 0.74819 1.00000
  Bi3 Bi 0.74622 0.50000 0.74569 1.00000
  Bi4 Bi 0.25378 0.50000 0.25431 1.00000
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