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La2InHRu

Alexandria ALEX

Alex-ID: agm007488563 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
La2InHRu
Alex-ID
agm007488563
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
237.49
ų
晶胞参数 a
4.0448
Å
晶胞参数 b
6.7878
Å
晶胞参数 c
9.2167
Å
α 角
69.80
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2InHRu
La
4.00 · 40.0%
In
2.00 · 20.0%
H
2.00 · 20.0%
Ru
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
-0.4389
eV/atom
校正后总能量
-54.6696
eV
原始总能量
-54.6696
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0255
eV
费米能级态密度
7.1966
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1539_spg11

分解产物

La3InRu La2InRu2 La3In3Ru2 LaH2

计算时间

2024-03-16 21:43:08.074272

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: agm007488563).

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 agm007488563
data_agm007488563
_cell_length_a     4.04481
_cell_length_b     6.78785
_cell_length_c     9.21673
_cell_angle_alpha  69.80302
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.49058
_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 0.25000 0.27796 0.88613 1.00000
  La2 La 0.25000 0.26109 0.45709 1.00000
  La3 La 0.75000 0.72204 0.11387 1.00000
  La4 La 0.75000 0.73891 0.54291 1.00000
  In1 In 0.75000 0.15386 0.20021 1.00000
  In2 In 0.25000 0.84614 0.79979 1.00000
  H1 H 0.75000 0.38875 0.54340 1.00000
  H2 H 0.25000 0.61125 0.45660 1.00000
  Ru1 Ru 0.75000 0.17766 0.71128 1.00000
  Ru2 Ru 0.25000 0.82234 0.28872 1.00000
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