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LaP7Ru

Alexandria ALEX

Alex-ID: agm011725614 · 空间群: P1 (#1)

基础信息

化学式
LaP7Ru
Alex-ID
agm011725614
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
338.33
ų
晶胞参数 a
5.6611
Å
晶胞参数 b
6.0186
Å
晶胞参数 c
10.0021
Å
α 角
94.29
°
β 角
91.23
°
γ 角
95.13
°

组成

元素组成(原子分数)
组成信息
化学式
LaP7Ru
La
2.00 · 11.1%
P
14.00 · 77.8%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2498
eV/atom
形成能
-0.3691
eV/atom
校正后总能量
-110.7883
eV
原始总能量
-110.7883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1132
eV
费米能级态密度
4.1505
总磁矩
0.0000
μB

其他信息

原型 ID

ABC7_160_spg1

分解产物

LaP5 LaP2 P4Ru

计算时间

2024-04-16 13:01:39

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: agm011725614).

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 agm011725614
data_agm011725614
_cell_length_a     5.66107
_cell_length_b     6.01861
_cell_length_c     10.00206
_cell_angle_alpha  94.29190
_cell_angle_beta   91.23432
_cell_angle_gamma  95.13157
_cell_volume       338.33351
_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 0.51751 0.85056 0.98317 1.00000
  La2 La 0.97495 0.39940 0.19004 1.00000
  P1 P 0.22521 0.18494 0.85152 1.00000
  P2 P 0.58513 0.09648 0.39639 1.00000
  P3 P 0.78670 0.79942 0.33560 1.00000
  P4 P 0.85898 0.29570 0.85629 1.00000
  P5 P 0.08313 0.12283 0.52407 1.00000
  P6 P 0.99053 0.88796 0.11911 1.00000
  P7 P 0.99963 0.64743 0.93025 1.00000
  P8 P 0.18453 0.92163 0.68664 1.00000
  P9 P 0.63662 0.64237 0.52465 1.00000
  P10 P 0.12844 0.47161 0.59833 1.00000
  P11 P 0.28363 0.60690 0.41668 1.00000
  P12 P 0.42873 0.45648 0.75107 1.00000
  P13 P 0.58035 0.93112 0.68333 1.00000
  P14 P 0.45692 0.20682 0.20784 1.00000
  Ru1 Ru 0.73357 0.29131 0.60753 1.00000
  Ru2 Ru 0.19210 0.93968 0.32924 1.00000
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