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Ti2CuSi2H

Alexandria ALEX

Alex-ID: agm006923596 · 空间群: C2/c (#15)

基础信息

化学式
Ti2CuSi2H
Alex-ID
agm006923596
元素数
4
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
153.97
ų
晶胞参数 a
5.8987
Å
晶胞参数 b
5.8987
Å
晶胞参数 c
5.0458
Å
α 角
77.95
°
β 角
77.95
°
γ 角
64.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2CuSi2H
Ti
4.00 · 33.3%
Cu
2.00 · 16.7%
Si
4.00 · 33.3%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1438
eV/atom
形成能
-0.4038
eV/atom
校正后总能量
-72.9172
eV
原始总能量
-72.9172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0557
eV
费米能级态密度
5.9230
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_217_spg72

分解产物

TiCuSi TiH2 TiSi2

计算时间

2024-03-26 13:33:36.233583

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: agm006923596).

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 agm006923596
data_agm006923596
_cell_length_a     5.89868
_cell_length_b     5.89868
_cell_length_c     5.04576
_cell_angle_alpha  77.94759
_cell_angle_beta   77.94759
_cell_angle_gamma  64.83928
_cell_volume       153.96845
_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 0.52963 0.23791 0.04765 1.00000
  Ti2 Ti 0.23791 0.52963 0.54765 1.00000
  Ti3 Ti 0.76209 0.47037 0.45235 1.00000
  Ti4 Ti 0.47037 0.76209 0.95235 1.00000
  Cu1 Cu 0.00695 0.99305 0.75000 1.00000
  Cu2 Cu 0.99305 0.00695 0.25000 1.00000
  Si1 Si 0.06330 0.63274 0.08488 1.00000
  Si2 Si 0.93670 0.36726 0.91512 1.00000
  Si3 Si 0.36726 0.93670 0.41512 1.00000
  Si4 Si 0.63274 0.06330 0.58488 1.00000
  H1 H 0.49491 0.50509 0.75000 1.00000
  H2 H 0.50509 0.49491 0.25000 1.00000
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