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LiTaH6

Alexandria ALEX

Alex-ID: agm079346923 · 空间群: P-6 (#174)

基础信息

化学式
LiTaH6
Alex-ID
agm079346923
元素数
3
位点数
8
空间群
P-6 (#174)
晶系
hexagonal
体积
63.60
ų
晶胞参数 a
2.9414
Å
晶胞参数 b
5.7934
Å
晶胞参数 c
5.7925
Å
α 角
51.18
°
β 角
59.53
°
γ 角
59.53
°

组成

元素组成(原子分数)
组成信息
化学式
LiTaH6
Li
1.00 · 12.5%
Ta
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3012
eV/atom
校正后总能量
-35.6142
eV
原始总能量
-35.6142
eV

电子结构

间接带隙
3.4674
eV
直接带隙
3.5515
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_41_spg38

分解产物

LiTaH6

计算时间

2025-06-26 01:54:45

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: agm079346923).

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 agm079346923
data_agm079346923
_cell_length_a     2.94138
_cell_length_b     5.79338
_cell_length_c     5.79250
_cell_angle_alpha  51.17878
_cell_angle_beta   59.53113
_cell_angle_gamma  59.53159
_cell_volume       63.59860
_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 0.92778 0.67683 0.67683 1.00000
  Ta1 Ta 0.76021 0.01049 0.01053 1.00000
  H1 H 0.47557 0.74137 0.06408 1.00000
  H2 H 0.43494 0.39524 0.95105 1.00000
  H3 H 0.31424 0.22537 0.74148 1.00000
  H4 H 0.70081 0.68577 0.39459 1.00000
  H5 H 0.99085 0.06466 0.22601 1.00000
  H6 H 0.14560 0.95026 0.68544 1.00000
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