LaPr2Bi3

Alexandria ALEX

Alex-ID: agm034858024 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

LaPr2Bi3

Alex-ID

agm034858024

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

859.70

Å³

晶胞参数 a

15.4559

晶胞参数 b

14.7413

晶胞参数 c

8.0722

α 角

79.45

β 角

69.66

γ 角

30.89

组成

元素组成（原子分数）

组成信息

化学式

LaPr2Bi3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-0.9932

eV/atom

校正后总能量

-128.3904

原始总能量

-128.3904

电子结构

间接带隙

0.0000

直接带隙

0.0052

费米能级态密度

2.5924

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

La3PrBi4 LaPr3Bi4

计算时间

2024-12-19 05:58:50

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: agm034858024).

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 agm034858024
data_agm034858024
_cell_length_a     15.45586
_cell_length_b     14.74131
_cell_length_c     8.07217
_cell_angle_alpha  79.44799
_cell_angle_beta   69.65876
_cell_angle_gamma  30.89325
_cell_volume       859.70421
_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 0.91666 0.91666 0.08334 1.00000
  La2 La 0.33334 0.33334 0.16666 1.00000
  La3 La 0.16666 0.16666 0.33334 1.00000
  La4 La 0.08334 0.08334 0.91666 1.00000
  Pr1 Pr 0.00009 0.00009 0.49991 1.00000
  Pr2 Pr 0.41657 0.41657 0.58343 1.00000
  Pr3 Pr 0.83343 0.83343 0.66657 1.00000
  Pr4 Pr 0.24991 0.24991 0.75009 1.00000
  Pr5 Pr 0.75009 0.75009 0.24991 1.00000
  Pr6 Pr 0.66657 0.66657 0.83343 1.00000
  Pr7 Pr 0.58343 0.58343 0.41657 1.00000
  Pr8 Pr 0.49991 0.49991 0.00009 1.00000
  Bi1 Bi 0.66700 0.16690 0.83152 1.00000
  Bi2 Bi 0.16690 0.66700 0.33458 1.00000
  Bi3 Bi 0.58300 0.08310 0.41848 1.00000
  Bi4 Bi 0.08310 0.58300 0.91542 1.00000
  Bi5 Bi 0.50157 0.99843 0.99843 1.00000
  Bi6 Bi 0.99843 0.50157 0.50157 1.00000
  Bi7 Bi 0.91542 0.41848 0.08310 1.00000
  Bi8 Bi 0.41848 0.91542 0.58300 1.00000
  Bi9 Bi 0.33458 0.83152 0.16690 1.00000
  Bi10 Bi 0.83152 0.33458 0.66700 1.00000
  Bi11 Bi 0.74843 0.25157 0.25157 1.00000
  Bi12 Bi 0.25157 0.74843 0.74843 1.00000

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