导航

HEAS Data Platform · 材料科学计算数据库

La(H3Au2)2

Alexandria ALEX

Alex-ID: agm007338760 · 空间群: P1 (#1)

基础信息

化学式
La(H3Au2)2
Alex-ID
agm007338760
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
144.95
ų
晶胞参数 a
5.1735
Å
晶胞参数 b
5.3356
Å
晶胞参数 c
6.1930
Å
α 角
75.26
°
β 角
84.52
°
γ 角
61.30
°

组成

元素组成(原子分数)
组成信息
化学式
La(H3Au2)2
La
1.00 · 9.1%
H
6.00 · 54.5%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1527
eV/atom
形成能
-0.1399
eV/atom
校正后总能量
-39.0145
eV
原始总能量
-39.0145
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
1.7755
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_233_spg1

分解产物

H6Au LaH3 La14Au51

计算时间

2025-05-27 19:07:31

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: agm007338760).

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 agm007338760
data_agm007338760
_cell_length_a     5.17354
_cell_length_b     5.33557
_cell_length_c     6.19300
_cell_angle_alpha  75.26148
_cell_angle_beta   84.51981
_cell_angle_gamma  61.30460
_cell_volume       144.94940
_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 0.97199 0.97993 0.80392 1.00000
  H1 H 0.99819 0.16371 0.14016 1.00000
  H2 H 0.29912 0.57622 0.12491 1.00000
  H3 H 0.95055 0.74457 0.46225 1.00000
  H4 H 0.29969 0.75222 0.49938 1.00000
  H5 H 0.59183 0.89690 0.05290 1.00000
  H6 H 0.49173 0.02840 0.65000 1.00000
  Au1 Au 0.29562 0.25648 0.07911 1.00000
  Au2 Au 0.27966 0.39913 0.57063 1.00000
  Au3 Au 0.66954 0.52053 0.07855 1.00000
  Au4 Au 0.65197 0.68221 0.53788 1.00000
获取直接链接