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TaZn2H7

Alexandria ALEX

Alex-ID: agm006201890 · 空间群: P1 (#1)

基础信息

化学式
TaZn2H7
Alex-ID
agm006201890
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
85.58
ų
晶胞参数 a
5.4907
Å
晶胞参数 b
5.3319
Å
晶胞参数 c
5.7692
Å
α 角
141.01
°
β 角
54.02
°
γ 角
120.45
°

组成

元素组成(原子分数)
组成信息
化学式
TaZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Ta
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0884
eV/atom
形成能
0.0006
eV/atom
校正后总能量
-37.0815
eV
原始总能量
-37.0815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1262
eV
费米能级态密度
0.4292
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_832_spg8

分解产物

TaH5 ZnH2 TaH2

计算时间

2024-02-01 15:19:39

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: agm006201890).

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 agm006201890
data_agm006201890
_cell_length_a     5.49067
_cell_length_b     5.33188
_cell_length_c     5.76919
_cell_angle_alpha  141.00673
_cell_angle_beta   54.01948
_cell_angle_gamma  120.44902
_cell_volume       85.58108
_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 0.96207 0.74182 0.32740 1.00000
  H2 H 0.89117 0.73342 0.71756 1.00000
  H3 H 0.48633 0.33008 0.62734 1.00000
  H4 H 0.93174 0.22524 0.21061 1.00000
  H5 H 0.33959 0.96467 0.70991 1.00000
  H6 H 0.64151 0.20222 0.01459 1.00000
  H7 H 0.08366 0.40233 0.66152 1.00000
  Zn1 Zn 0.28711 0.42403 0.30256 1.00000
  Zn2 Zn 0.53164 0.85337 0.09163 1.00000
  Ta1 Ta 0.07758 0.18021 0.80505 1.00000
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