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TiGa(H4Os)2

Alexandria ALEX

Alex-ID: agm007476074 · 空间群: C2/m (#12)

基础信息

化学式
TiGa(H4Os)2
Alex-ID
agm007476074
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
91.58
ų
晶胞参数 a
4.4073
Å
晶胞参数 b
4.4096
Å
晶胞参数 c
5.8633
Å
α 角
107.89
°
β 角
94.82
°
γ 角
118.52
°

组成

元素组成(原子分数)
组成信息
化学式
TiGa(H4Os)2
Ti
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1640
eV/atom
形成能
-0.0114
eV/atom
校正后总能量
-59.4381
eV
原始总能量
-59.4381
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
3.5942
总磁矩
1.2257
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

TiH2 Ga3Os Os H2

计算时间

2025-05-27 08:56:27

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: agm007476074).

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 agm007476074
data_agm007476074
_cell_length_a     4.40733
_cell_length_b     4.40963
_cell_length_c     5.86333
_cell_angle_alpha  107.88988
_cell_angle_beta   94.81855
_cell_angle_gamma  118.52327
_cell_volume       91.58188
_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
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.99541 0.85127 0.36572 1.00000
  H2 H 0.50600 0.33617 0.84047 1.00000
  H3 H 0.00459 0.14873 0.63428 1.00000
  H4 H 0.49400 0.66383 0.15953 1.00000
  H5 H 0.48871 0.63207 0.63493 1.00000
  H6 H 0.51129 0.36793 0.36507 1.00000
  H7 H 0.02336 0.66037 0.68146 1.00000
  H8 H 0.97664 0.33963 0.31854 1.00000
  Os1 Os 0.27307 0.58420 0.85637 1.00000
  Os2 Os 0.72693 0.41580 0.14363 1.00000
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