导航

HEAS Data Platform · 材料科学计算数据库

Li2AlCrH8

Alexandria ALEX

Alex-ID: agm007259299 · 空间群: P2/m (#10)

基础信息

化学式
Li2AlCrH8
Alex-ID
agm007259299
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
97.68
ų
晶胞参数 a
5.0501
Å
晶胞参数 b
4.9515
Å
晶胞参数 c
4.5499
Å
α 角
89.99
°
β 角
90.01
°
γ 角
120.85
°

组成

元素组成(原子分数)
组成信息
化学式
Li2AlCrH8
Li
2.00 · 16.7%
Al
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1111
eV/atom
形成能
-0.1231
eV/atom
校正后总能量
-44.5912
eV
原始总能量
-44.5912
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
2.0769
总磁矩
-0.0988
μB

其他信息

原型 ID

ABC2D8_1398_spg2

分解产物

AlH9 Li3AlH6 CrH

计算时间

2024-02-08 08:03:42

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: agm007259299).

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 agm007259299
data_agm007259299
_cell_length_a     5.05011
_cell_length_b     4.95146
_cell_length_c     4.54993
_cell_angle_alpha  89.99214
_cell_angle_beta   90.00625
_cell_angle_gamma  120.85018
_cell_volume       97.67519
_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
  Li1 Li 0.32231 0.63797 0.50077 1.00000
  Li2 Li 0.67769 0.36203 0.49923 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.90758 0.22282 0.27971 1.00000
  H2 H 0.90775 0.22308 0.71993 1.00000
  H3 H 0.31002 0.25174 0.28180 1.00000
  H4 H 0.09242 0.77718 0.72029 1.00000
  H5 H 0.09225 0.77692 0.28007 1.00000
  H6 H 0.68998 0.74826 0.71820 1.00000
  H7 H 0.31027 0.25162 0.71782 1.00000
  H8 H 0.68973 0.74838 0.28218 1.00000
获取直接链接