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La(H2Rh)4

Alexandria ALEX

Alex-ID: agm006569701 · 空间群: P-1 (#2)

基础信息

化学式
La(H2Rh)4
Alex-ID
agm006569701
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
130.53
ų
晶胞参数 a
5.5569
Å
晶胞参数 b
5.6406
Å
晶胞参数 c
5.3744
Å
α 角
105.01
°
β 角
78.83
°
γ 角
60.31
°

组成

元素组成(原子分数)
组成信息
化学式
La(H2Rh)4
La
1.00 · 7.7%
H
8.00 · 61.5%
Rh
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0899
eV/atom
形成能
-0.2692
eV/atom
校正后总能量
-63.7506
eV
原始总能量
-63.7506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.0589
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_84_spg12

分解产物

LaH6Rh H8Rh3 Rh

计算时间

2024-02-29 21:54:45.343012

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: agm006569701).

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 agm006569701
data_agm006569701
_cell_length_a     5.55689
_cell_length_b     5.64060
_cell_length_c     5.37442
_cell_angle_alpha  105.00863
_cell_angle_beta   78.82974
_cell_angle_gamma  60.31393
_cell_volume       130.53479
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.99257 0.65610 0.22738 1.00000
  H2 H 0.54193 0.14100 0.11164 1.00000
  H3 H 0.41435 0.85598 0.28871 1.00000
  H4 H 0.01162 0.18175 0.15687 1.00000
  H5 H 0.98838 0.81825 0.84313 1.00000
  H6 H 0.58565 0.14402 0.71129 1.00000
  H7 H 0.45807 0.85900 0.88836 1.00000
  H8 H 0.00743 0.34390 0.77262 1.00000
  Rh1 Rh 0.19125 0.81101 0.12787 1.00000
  Rh2 Rh 0.80875 0.18899 0.87213 1.00000
  Rh3 Rh 0.74240 0.75261 0.02349 1.00000
  Rh4 Rh 0.25760 0.24739 0.97651 1.00000
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