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Ta2Nb2H5

Alexandria ALEX

Alex-ID: agm005565331 · 空间群: C2/m (#12)

基础信息

化学式
Ta2Nb2H5
Alex-ID
agm005565331
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
86.37
ų
晶胞参数 a
2.8967
Å
晶胞参数 b
6.2112
Å
晶胞参数 c
5.6560
Å
α 角
118.34
°
β 角
90.00
°
γ 角
103.48
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Nb2H5
Ta
2.00 · 22.2%
Nb
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1083
eV/atom
形成能
-0.1804
eV/atom
校正后总能量
-61.6669
eV
原始总能量
-61.6669
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.6298
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_453_spg12

分解产物

Ta2H NbH2

计算时间

2023-06-02 19:32:18.734658

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: agm005565331).

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 agm005565331
data_agm005565331
_cell_length_a     2.89672
_cell_length_b     6.21122
_cell_length_c     5.65598
_cell_angle_alpha  118.34059
_cell_angle_beta   90.00000
_cell_angle_gamma  103.48464
_cell_volume       86.36547
_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 0.37945 0.75890 0.72279 1.00000
  Ta2 Ta 0.62055 0.24110 0.27721 1.00000
  Nb1 Nb 0.11158 0.22316 0.77035 1.00000
  Nb2 Nb 0.88842 0.77684 0.22965 1.00000
  H1 H 0.30327 0.60654 0.95939 1.00000
  H2 H 0.69673 0.39346 0.04061 1.00000
  H3 H 0.19347 0.38693 0.53948 1.00000
  H4 H 0.80653 0.61307 0.46052 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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