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Ti4H2Se5

Alexandria ALEX

Alex-ID: agm003361997 · 空间群: C2/m (#12)

基础信息

化学式
Ti4H2Se5
Alex-ID
agm003361997
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
211.08
ų
晶胞参数 a
3.4270
Å
晶胞参数 b
8.1250
Å
晶胞参数 c
8.0108
Å
α 角
104.02
°
β 角
102.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4H2Se5
Ti
4.00 · 36.4%
H
2.00 · 18.2%
Se
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0892
eV/atom
形成能
-0.9294
eV/atom
校正后总能量
-65.7353
eV
原始总能量
-65.7353
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
5.6999
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_363_spg12

分解产物

Ti(HSe)2 Ti3Se4 TiH2

计算时间

2022-02-05 05:06:41.568796

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: agm003361997).

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 agm003361997
data_agm003361997
_cell_length_a     3.42697
_cell_length_b     8.12503
_cell_length_c     8.01081
_cell_angle_alpha  104.02372
_cell_angle_beta   102.35079
_cell_angle_gamma  90.00000
_cell_volume       211.08209
_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 0.60513 0.54794 0.21025 1.00000
  Ti2 Ti 0.00035 0.77449 0.00070 1.00000
  Ti3 Ti 0.39487 0.45206 0.78975 1.00000
  Ti4 Ti 0.99965 0.22551 0.99930 1.00000
  H1 H 0.50039 0.63623 0.00078 1.00000
  H2 H 0.49961 0.36377 0.99922 1.00000
  Se1 Se 0.16007 0.78453 0.32014 1.00000
  Se2 Se 0.83993 0.21547 0.67986 1.00000
  Se3 Se 0.15998 0.36408 0.31996 1.00000
  Se4 Se 0.50000 0.00000 0.00000 1.00000
  Se5 Se 0.84002 0.63592 0.68004 1.00000
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