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Ti4AsHS2

Alexandria ALEX

Alex-ID: agm007122145 · 空间群: Fmm2 (#42)

基础信息

化学式
Ti4AsHS2
Alex-ID
agm007122145
元素数
4
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
113.86
ų
晶胞参数 a
6.0800
Å
晶胞参数 b
5.6209
Å
晶胞参数 c
4.9974
Å
α 角
69.58
°
β 角
60.04
°
γ 角
50.38
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4AsHS2
Ti
4.00 · 50.0%
As
1.00 · 12.5%
H
1.00 · 12.5%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2327
eV/atom
形成能
-1.0640
eV/atom
校正后总能量
-56.2360
eV
原始总能量
-54.9091
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
5.2245
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D4_935_spg1

分解产物

Ti4As3 Ti12As7 TiS TiH2

计算时间

2024-05-29 10:18:25.552039

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: agm007122145).

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 agm007122145
data_agm007122145
_cell_length_a     6.08004
_cell_length_b     5.62089
_cell_length_c     4.99735
_cell_angle_alpha  69.57984
_cell_angle_beta   60.04142
_cell_angle_gamma  50.37874
_cell_volume       113.85655
_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 0.01241 0.98759 0.37573 1.00000
  Ti2 Ti 0.62427 0.37573 0.98759 1.00000
  Ti3 Ti 0.32072 0.30909 0.67928 1.00000
  Ti4 Ti 0.69091 0.67928 0.30909 1.00000
  As1 As 0.15251 0.84749 0.84749 1.00000
  H1 H 0.64065 0.35935 0.35935 1.00000
  S1 S 0.28060 0.21940 0.21940 1.00000
  S2 S 0.78060 0.71940 0.71940 1.00000
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