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LaY2(H4Ru)3

Alexandria ALEX

Alex-ID: agm006477286 · 空间群: R-3m (#166)

基础信息

化学式
LaY2(H4Ru)3
Alex-ID
agm006477286
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
173.20
ų
晶胞参数 a
6.0990
Å
晶胞参数 b
6.0990
Å
晶胞参数 c
6.0990
Å
α 角
63.61
°
β 角
63.61
°
γ 角
63.61
°

组成

元素组成(原子分数)
组成信息
化学式
LaY2(H4Ru)3
La
1.00 · 5.6%
Y
2.00 · 11.1%
H
12.00 · 66.7%
Ru
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.2108
eV/atom
形成能
-0.3575
eV/atom
校正后总能量
-90.9937
eV
原始总能量
-90.9937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
4.4412
总磁矩
1.2269
μB

其他信息

原型 ID

AB2C3D12_130_spg166

分解产物

YH5Ru LaH5Ru Y2H4Ru Ru

计算时间

2024-02-26 10:36:46

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: agm006477286).

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 agm006477286
data_agm006477286
_cell_length_a     6.09897
_cell_length_b     6.09897
_cell_length_c     6.09897
_cell_angle_alpha  63.60649
_cell_angle_beta   63.60649
_cell_angle_gamma  63.60649
_cell_volume       173.20157
_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
  Y1 Y 0.38911 0.38911 0.38911 1.00000
  Y2 Y 0.61089 0.61089 0.61089 1.00000
  H1 H 0.70726 0.15583 0.70726 1.00000
  H2 H 0.14896 0.54611 0.14896 1.00000
  H3 H 0.54611 0.14896 0.14896 1.00000
  H4 H 0.15583 0.70726 0.70726 1.00000
  H5 H 0.14896 0.14896 0.54611 1.00000
  H6 H 0.70726 0.70726 0.15583 1.00000
  H7 H 0.29274 0.84417 0.29274 1.00000
  H8 H 0.85104 0.45389 0.85104 1.00000
  H9 H 0.45389 0.85104 0.85104 1.00000
  H10 H 0.84417 0.29274 0.29274 1.00000
  H11 H 0.85104 0.85104 0.45389 1.00000
  H12 H 0.29274 0.29274 0.84417 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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