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La2H8Ru3

Alexandria ALEX

Alex-ID: agm006367668 · 空间群: C2/m (#12)

基础信息

化学式
La2H8Ru3
Alex-ID
agm006367668
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
137.11
ų
晶胞参数 a
5.7037
Å
晶胞参数 b
5.7037
Å
晶胞参数 c
5.1464
Å
α 角
73.85
°
β 角
73.85
°
γ 角
59.85
°

组成

元素组成(原子分数)
组成信息
化学式
La2H8Ru3
La
2.00 · 15.4%
H
8.00 · 61.5%
Ru
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.1449
eV/atom
形成能
-0.3770
eV/atom
校正后总能量
-68.5010
eV
原始总能量
-68.5010
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1549
eV
费米能级态密度
3.0844
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_9_spg12

分解产物

LaH5Ru La4H9 Ru

计算时间

2024-02-25 03:59:45

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: agm006367668).

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 agm006367668
data_agm006367668
_cell_length_a     5.70367
_cell_length_b     5.70367
_cell_length_c     5.14642
_cell_angle_alpha  73.85081
_cell_angle_beta   73.85081
_cell_angle_gamma  59.84771
_cell_volume       137.11179
_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 0.31136 0.31136 0.70121 1.00000
  La2 La 0.68864 0.68864 0.29879 1.00000
  H1 H 0.60497 0.60497 0.91368 1.00000
  H2 H 0.39503 0.39503 0.08632 1.00000
  H3 H 0.11398 0.11398 0.15164 1.00000
  H4 H 0.88602 0.88602 0.84836 1.00000
  H5 H 0.11652 0.69922 0.36238 1.00000
  H6 H 0.69922 0.11652 0.36238 1.00000
  H7 H 0.30078 0.88348 0.63762 1.00000
  H8 H 0.88348 0.30078 0.63762 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.77023 0.22977 0.00000 1.00000
  Ru3 Ru 0.22977 0.77023 0.00000 1.00000
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