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TaTiH

Alexandria ALEX

Alex-ID: agm005663387 · 空间群: Amm2 (#38)

基础信息

化学式
TaTiH
Alex-ID
agm005663387
元素数
3
位点数
6
空间群
Amm2 (#38)
晶系
orthorhombic
体积
73.95
ų
晶胞参数 a
3.6398
Å
晶胞参数 b
4.5955
Å
晶胞参数 c
5.3043
Å
α 角
64.33
°
β 角
69.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaTiH
Ta
2.00 · 33.3%
Ti
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1182
eV/atom
形成能
-0.1739
eV/atom
校正后总能量
-47.0178
eV
原始总能量
-47.0177
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
7.3470
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_4359_spg38

分解产物

TiH2 Ta Ti

计算时间

2023-06-17 16:12:43.900002

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: agm005663387).

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 agm005663387
data_agm005663387
_cell_length_a     3.63981
_cell_length_b     4.59547
_cell_length_c     5.30430
_cell_angle_alpha  64.32987
_cell_angle_beta   69.93451
_cell_angle_gamma  90.00073
_cell_volume       73.94581
_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 0.40430 0.83239 0.10839 1.00000
  Ta2 Ta 0.90427 0.33239 0.10846 1.00000
  Ti1 Ti 0.15429 0.06490 0.60832 1.00000
  Ti2 Ti 0.65413 0.56480 0.60866 1.00000
  H1 H 0.15469 0.63637 0.60756 1.00000
  H2 H 0.65366 0.13566 0.60960 1.00000
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