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Ta8GeH6

Alexandria ALEX

Alex-ID: agm072749136 · 空间群: R-3 (#148)

基础信息

化学式
Ta8GeH6
Alex-ID
agm072749136
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
177.00
ų
晶胞参数 a
5.6427
Å
晶胞参数 b
5.6430
Å
晶胞参数 c
5.6440
Å
α 角
95.56
°
β 角
84.44
°
γ 角
84.44
°

组成

元素组成(原子分数)
组成信息
化学式
Ta8GeH6
Ta
8.00 · 53.3%
Ge
1.00 · 6.7%
H
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1268
eV/atom
形成能
-0.1302
eV/atom
校正后总能量
-120.8293
eV
原始总能量
-120.8293
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
4.0014
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Ta3H2 Ta5Ge3 TaH

计算时间

2024-10-06 09:05:47.721255

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: agm072749136).

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 agm072749136
data_agm072749136
_cell_length_a     5.64265
_cell_length_b     5.64302
_cell_length_c     5.64404
_cell_angle_alpha  95.55783
_cell_angle_beta   84.44140
_cell_angle_gamma  84.43583
_cell_volume       177.00022
_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
  Ta1 Ta 0.67673 0.32323 0.32320 1.00000
  Ta2 Ta 0.32327 0.67677 0.67680 1.00000
  Ta3 Ta 0.56208 0.09996 0.78048 1.00000
  Ta4 Ta 0.90006 0.78049 0.43799 1.00000
  Ta5 Ta 0.21944 0.43794 0.09995 1.00000
  Ta6 Ta 0.43792 0.90004 0.21952 1.00000
  Ta7 Ta 0.09994 0.21951 0.56201 1.00000
  Ta8 Ta 0.78056 0.56206 0.90005 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.52068 0.56325 0.15926 1.00000
  H2 H 0.43672 0.15933 0.47929 1.00000
  H3 H 0.84048 0.47931 0.56330 1.00000
  H4 H 0.47932 0.43675 0.84074 1.00000
  H5 H 0.56328 0.84067 0.52071 1.00000
  H6 H 0.15952 0.52069 0.43670 1.00000
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