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Li2ZnH8Se

Alexandria ALEX

Alex-ID: agm007228486 · 空间群: P-1 (#2)

基础信息

化学式
Li2ZnH8Se
Alex-ID
agm007228486
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
148.24
ų
晶胞参数 a
4.0602
Å
晶胞参数 b
4.8045
Å
晶胞参数 c
9.9435
Å
α 角
74.09
°
β 角
52.63
°
γ 角
80.01
°

组成

元素组成(原子分数)
组成信息
化学式
Li2ZnH8Se
Li
2.00 · 16.7%
Zn
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
0.2101
eV/atom
形成能
-0.1150
eV/atom
校正后总能量
-35.8940
eV
原始总能量
-35.8940
eV

电子结构

间接带隙
1.7141
eV
直接带隙
2.6077
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1869_spg2

分解产物

ZnH2 H2 Li2Se

计算时间

2024-01-28 14:31:33.531320

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: agm007228486).

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 agm007228486
data_agm007228486
_cell_length_a     4.06024
_cell_length_b     4.80454
_cell_length_c     9.94352
_cell_angle_alpha  74.08734
_cell_angle_beta   52.62638
_cell_angle_gamma  80.00717
_cell_volume       148.23674
_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 0.42601 0.18226 0.60095 1.00000
  Li2 Li 0.57399 0.81774 0.39905 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.53590 0.45549 0.15658 1.00000
  H2 H 0.04111 0.91850 0.15020 1.00000
  H3 H 0.65395 0.49005 0.05848 1.00000
  H4 H 0.46410 0.54451 0.84342 1.00000
  H5 H 0.95889 0.08150 0.84980 1.00000
  H6 H 0.34605 0.50995 0.94152 1.00000
  H7 H 0.63333 0.79582 0.58013 1.00000
  H8 H 0.36667 0.20418 0.41987 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
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