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LaP8Ru

Alexandria ALEX

Alex-ID: agm011728811 · 空间群: P1 (#1)

基础信息

化学式
LaP8Ru
Alex-ID
agm011728811
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
385.72
ų
晶胞参数 a
5.9005
Å
晶胞参数 b
7.1592
Å
晶胞参数 c
9.5220
Å
α 角
87.40
°
β 角
75.53
°
γ 角
82.06
°

组成

元素组成(原子分数)
组成信息
化学式
LaP8Ru
La
2.00 · 10.0%
P
16.00 · 80.0%
Ru
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.2257
eV/atom
形成能
-0.3354
eV/atom
校正后总能量
-121.6729
eV
原始总能量
-121.6729
eV

电子结构

间接带隙
0.4143
eV
直接带隙
0.5572
eV
费米能级态密度
-0.3396
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_143_spg1

分解产物

LaP5 LaP2 P4Ru

计算时间

2024-05-01 01:48:24.388736

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: agm011728811).

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 agm011728811
data_agm011728811
_cell_length_a     5.90051
_cell_length_b     7.15920
_cell_length_c     9.52201
_cell_angle_alpha  87.39932
_cell_angle_beta   75.53243
_cell_angle_gamma  82.06020
_cell_volume       385.72350
_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 0.99601 0.26777 0.45414 1.00000
  La2 La 0.42566 0.68444 0.42321 1.00000
  P1 P 0.68763 0.95533 0.55480 1.00000
  P2 P 0.65299 0.49520 0.72297 1.00000
  P3 P 0.84507 0.66416 0.54051 1.00000
  P4 P 0.95870 0.49699 0.19473 1.00000
  P5 P 0.19137 0.68122 0.03799 1.00000
  P6 P 0.49147 0.93554 0.79138 1.00000
  P7 P 0.76790 0.40135 0.04602 1.00000
  P8 P 0.03392 0.67372 0.84542 1.00000
  P9 P 0.52326 0.28560 0.33963 1.00000
  P10 P 0.96416 0.14903 0.92823 1.00000
  P11 P 0.38429 0.07762 0.23845 1.00000
  P12 P 0.28369 0.43170 0.72232 1.00000
  P13 P 0.20226 0.89100 0.69574 1.00000
  P14 P 0.64450 0.84227 0.14164 1.00000
  P15 P 0.32393 0.22823 0.90798 1.00000
  P16 P 0.97024 0.96342 0.12829 1.00000
  Ru1 Ru 0.37756 0.37023 0.11623 1.00000
  Ru2 Ru 0.62027 0.67681 0.93197 1.00000
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