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LiTe2H7

Alexandria ALEX

Alex-ID: agm006199954 · 空间群: P1 (#1)

基础信息

化学式
LiTe2H7
Alex-ID
agm006199954
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
170.74
ų
晶胞参数 a
4.7632
Å
晶胞参数 b
4.5328
Å
晶胞参数 c
9.1605
Å
α 角
119.14
°
β 角
93.95
°
γ 角
94.87
°

组成

元素组成(原子分数)
组成信息
化学式
LiTe2H7
H
7.00 · 70.0%
Te
2.00 · 20.0%
Li
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0784
eV/atom
形成能
-0.1140
eV/atom
校正后总能量
-32.0157
eV
原始总能量
-32.0157
eV

电子结构

间接带隙
2.0570
eV
直接带隙
2.1823
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1329_spg1

分解产物

LiTeH4 TeH2 H2

计算时间

2023-11-21 03:23:07

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: agm006199954).

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 agm006199954
data_agm006199954
_cell_length_a     4.76318
_cell_length_b     4.53284
_cell_length_c     9.16048
_cell_angle_alpha  119.14316
_cell_angle_beta   93.94779
_cell_angle_gamma  94.86609
_cell_volume       170.73642
_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
  H1 H 0.44573 0.47493 0.34411 1.00000
  H2 H 0.00892 0.64978 0.61509 1.00000
  H3 H 0.38357 0.57837 0.85284 1.00000
  H4 H 0.92367 0.98702 0.04807 1.00000
  H5 H 0.56038 0.09935 0.63431 1.00000
  H6 H 0.05280 0.08326 0.11425 1.00000
  H7 H 0.91236 0.48268 0.56533 1.00000
  Te1 Te 0.52460 0.24387 0.84435 1.00000
  Te2 Te 0.47787 0.80916 0.31037 1.00000
  Li1 Li 0.94248 0.64897 0.13944 1.00000
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