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LaPr4Bi5

Alexandria ALEX

Alex-ID: agm061661890 · 空间群: I4/m (#87)

基础信息

化学式
LaPr4Bi5
Alex-ID
agm061661890
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
356.51
ų
晶胞参数 a
8.0628
Å
晶胞参数 b
8.0628
Å
晶胞参数 c
8.0628
Å
α 角
99.58
°
β 角
99.58
°
γ 角
131.84
°

组成

元素组成(原子分数)
组成信息
化学式
LaPr4Bi5
La
1.00 · 10.0%
Pr
4.00 · 40.0%
Bi
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0021
eV/atom
形成能
-0.9790
eV/atom
校正后总能量
-53.2577
eV
原始总能量
-53.2577
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
1.7558
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_3_spg79

分解产物

LaPr3Bi4 PrBi

计算时间

2024-12-05 09:54:41

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: agm061661890).

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 agm061661890
data_agm061661890
_cell_length_a     8.06280
_cell_length_b     8.06280
_cell_length_c     8.06280
_cell_angle_alpha  99.58202
_cell_angle_beta   99.58202
_cell_angle_gamma  131.84220
_cell_volume       356.50747
_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
  Pr1 Pr 0.39959 0.80019 0.19978 1.00000
  Pr2 Pr 0.80019 0.60041 0.40060 1.00000
  Pr3 Pr 0.19981 0.39959 0.59940 1.00000
  Pr4 Pr 0.60041 0.19981 0.80022 1.00000
  Bi1 Bi 0.89977 0.30100 0.20078 1.00000
  Bi2 Bi 0.30100 0.10023 0.40123 1.00000
  Bi3 Bi 0.69900 0.89977 0.59877 1.00000
  Bi4 Bi 0.10023 0.69900 0.79922 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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