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Ti2H6Os

Alexandria ALEX

Alex-ID: agm007295231 · 空间群: P2_1/c (#14)

基础信息

化学式
Ti2H6Os
Alex-ID
agm007295231
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
134.01
ų
晶胞参数 a
4.5190
Å
晶胞参数 b
4.5512
Å
晶胞参数 c
7.7960
Å
α 角
56.70
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2H6Os
Ti
4.00 · 22.2%
H
12.00 · 66.7%
Os
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1287
eV/atom
形成能
-0.2608
eV/atom
校正后总能量
-97.6097
eV
原始总能量
-97.6097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
10.8963
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_641_spg14

分解产物

TiH2 Os H2

计算时间

2024-03-16 00:28:46.261342

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: agm007295231).

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 agm007295231
data_agm007295231
_cell_length_a     4.51898
_cell_length_b     4.55124
_cell_length_c     7.79600
_cell_angle_alpha  56.69696
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.00887
_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 0.49962 0.26418 0.75019 1.00000
  Ti2 Ti 0.99962 0.73582 0.74981 1.00000
  Ti3 Ti 0.00038 0.26418 0.25019 1.00000
  Ti4 Ti 0.50038 0.73582 0.24981 1.00000
  H1 H 0.00292 0.72792 0.26583 1.00000
  H2 H 0.24637 0.29351 0.99667 1.00000
  H3 H 0.21082 0.75999 0.49242 1.00000
  H4 H 0.71082 0.24001 0.00758 1.00000
  H5 H 0.74637 0.70649 0.50333 1.00000
  H6 H 0.50292 0.27208 0.23417 1.00000
  H7 H 0.99708 0.27208 0.73417 1.00000
  H8 H 0.75363 0.70649 0.00333 1.00000
  H9 H 0.78918 0.24001 0.50758 1.00000
  H10 H 0.28918 0.75999 0.99242 1.00000
  H11 H 0.25363 0.29351 0.49667 1.00000
  H12 H 0.49708 0.72792 0.76583 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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