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Li2NiH8Se

Alexandria ALEX

Alex-ID: agm007228480 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Li2NiH8Se
Alex-ID
agm007228480
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
110.76
ų
晶胞参数 a
3.4422
Å
晶胞参数 b
4.2601
Å
晶胞参数 c
8.7246
Å
α 角
111.29
°
β 角
98.51
°
γ 角
105.19
°

组成

元素组成（原子分数）
组成信息
化学式
Li2NiH8Se
Li
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3218
eV/atom
形成能
-0.0192
eV/atom
校正后总能量
-39.2499
eV
原始总能量
-39.2499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4143
eV
费米能级态密度
2.1278
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_448_spg2

分解产物

NiH4 Li2Se H2

计算时间

2024-01-28 14:09:16.948009

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: agm007228480).

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 agm007228480
data_agm007228480
_cell_length_a     3.44215
_cell_length_b     4.26013
_cell_length_c     8.72458
_cell_angle_alpha  111.28743
_cell_angle_beta   98.50713
_cell_angle_gamma  105.19292
_cell_volume       110.75889
_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 0.29187 0.67770 0.72454 1.00000
  Li2 Li 0.70813 0.32230 0.27546 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.57876 0.80422 0.05606 1.00000
  H2 H 0.16831 0.31305 0.17882 1.00000
  H3 H 0.31769 0.79000 0.05627 1.00000
  H4 H 0.42124 0.19578 0.94394 1.00000
  H5 H 0.83169 0.68695 0.82118 1.00000
  H6 H 0.68231 0.21000 0.94373 1.00000
  H7 H 0.49831 0.84556 0.54632 1.00000
  H8 H 0.50169 0.15444 0.45368 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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