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Ti4Sb3H2

Alexandria ALEX

Alex-ID: agm006348581 · 空间群: C2/c (#15)

基础信息

化学式
Ti4Sb3H2
Alex-ID
agm006348581
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
310.68
ų
晶胞参数 a
7.4994
Å
晶胞参数 b
7.4994
Å
晶胞参数 c
5.6844
Å
α 角
80.77
°
β 角
80.77
°
γ 角
84.54
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4Sb3H2
Ti
8.00 · 44.4%
Sb
6.00 · 33.3%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
-0.3709
eV/atom
校正后总能量
-107.5294
eV
原始总能量
-107.5294
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0350
eV
费米能级态密度
10.6372
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_159_spg15

分解产物

TiSb TiH2

计算时间

2024-02-24 07:06:06

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: agm006348581).

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 agm006348581
data_agm006348581
_cell_length_a     7.49939
_cell_length_b     7.49939
_cell_length_c     5.68444
_cell_angle_alpha  80.77205
_cell_angle_beta   80.77205
_cell_angle_gamma  84.53984
_cell_volume       310.68428
_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 0.67136 0.05588 0.53001 1.00000
  Ti2 Ti 0.94412 0.32864 0.96999 1.00000
  Ti3 Ti 0.32864 0.94412 0.46999 1.00000
  Ti4 Ti 0.05588 0.67136 0.03001 1.00000
  Ti5 Ti 0.70486 0.69483 0.87810 1.00000
  Ti6 Ti 0.30517 0.29514 0.62190 1.00000
  Ti7 Ti 0.29514 0.30517 0.12190 1.00000
  Ti8 Ti 0.69483 0.70486 0.37810 1.00000
  Sb1 Sb 0.77744 0.00049 0.03592 1.00000
  Sb2 Sb 0.99951 0.22256 0.46408 1.00000
  Sb3 Sb 0.22256 0.99951 0.96408 1.00000
  Sb4 Sb 0.00049 0.77744 0.53592 1.00000
  Sb5 Sb 0.61288 0.38712 0.75000 1.00000
  Sb6 Sb 0.38712 0.61288 0.25000 1.00000
  H1 H 0.55086 0.83527 0.62013 1.00000
  H2 H 0.16473 0.44914 0.87987 1.00000
  H3 H 0.44914 0.16473 0.37987 1.00000
  H4 H 0.83527 0.55086 0.12013 1.00000
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