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LiHfUSe4

Alexandria ALEX

Alex-ID: agm005062829 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LiHfUSe4
Alex-ID
agm005062829
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
369.04
ų
晶胞参数 a
7.8118
Å
晶胞参数 b
8.0483
Å
晶胞参数 c
8.0483
Å
α 角
62.31
°
β 角
60.97
°
γ 角
60.97
°

组成

元素组成（原子分数）
组成信息
化学式
LiHfUSe4
Li
2.00 · 14.3%
Hf
2.00 · 14.3%
U
2.00 · 14.3%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-1.2385
eV/atom
校正后总能量
-91.5753
eV
原始总能量
-91.5753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
10.5317
总磁矩
5.8112
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Li2USe3 Li(HfSe2)4 Li2HfSe3 U2Se3

计算时间

2022-07-15 12:51:48.224305

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: agm005062829).

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 agm005062829
data_agm005062829
_cell_length_a     7.81181
_cell_length_b     8.04829
_cell_length_c     8.04829
_cell_angle_alpha  62.30710
_cell_angle_beta   60.96728
_cell_angle_gamma  60.96728
_cell_volume       369.03542
_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 0.63370 0.61630 0.11630 1.00000
  Li2 Li 0.36630 0.38370 0.88370 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.74730 0.77594 0.72946 1.00000
  Se2 Se 0.25270 0.77054 0.72406 1.00000
  Se3 Se 0.74730 0.22946 0.27594 1.00000
  Se4 Se 0.25270 0.22406 0.27054 1.00000
  Se5 Se 0.23808 0.76257 0.26257 1.00000
  Se6 Se 0.73678 0.76257 0.26257 1.00000
  Se7 Se 0.26322 0.23743 0.73743 1.00000
  Se8 Se 0.76192 0.23743 0.73743 1.00000
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