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LaAl2NiH8

Alexandria ALEX

Alex-ID: agm007166231 · 空间群: R-3 (#148)

基础信息

化学式
LaAl2NiH8
Alex-ID
agm007166231
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
105.72
ų
晶胞参数 a
6.5887
Å
晶胞参数 b
6.5887
Å
晶胞参数 c
6.5887
Å
α 角
39.84
°
β 角
39.84
°
γ 角
39.84
°

组成

元素组成(原子分数)
组成信息
化学式
LaAl2NiH8
La
1.00 · 8.3%
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2667
eV/atom
形成能
-0.1406
eV/atom
校正后总能量
-45.8076
eV
原始总能量
-45.8076
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
3.0668
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

AlH9 LaAlH6 La(NiH3)2 AlNi

计算时间

2024-08-14 07:03:12.288229

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: agm007166231).

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 agm007166231
data_agm007166231
_cell_length_a     6.58869
_cell_length_b     6.58869
_cell_length_c     6.58869
_cell_angle_alpha  39.83664
_cell_angle_beta   39.83664
_cell_angle_gamma  39.83664
_cell_volume       105.72395
_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
  Al1 Al 0.28534 0.28534 0.28534 1.00000
  Al2 Al 0.71466 0.71466 0.71466 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18527 0.18527 0.18527 1.00000
  H2 H 0.87925 0.30311 0.66125 1.00000
  H3 H 0.81473 0.81473 0.81473 1.00000
  H4 H 0.30311 0.66125 0.87925 1.00000
  H5 H 0.69689 0.33875 0.12075 1.00000
  H6 H 0.66125 0.87925 0.30311 1.00000
  H7 H 0.33875 0.12075 0.69689 1.00000
  H8 H 0.12075 0.69689 0.33875 1.00000
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