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TiVSb

Alexandria ALEX

Alex-ID: agm002322158 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
TiVSb
Alex-ID
agm002322158
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
212.16
ų
晶胞参数 a
3.6108
Å
晶胞参数 b
6.9763
Å
晶胞参数 c
8.4226
Å
α 角
90.00
°
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
TiVSb
Sb
4.00 · 33.3%
Ti
4.00 · 33.3%
V
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0800
eV/atom
形成能
-0.2910
eV/atom
校正后总能量
-88.0358
eV
原始总能量
-88.0358
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0447
eV
费米能级态密度
7.9748
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

Ti5Sb3 V3Sb TiSb

计算时间

2019-01-14 02:11:18

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: agm002322158).

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 agm002322158
data_agm002322158
_cell_length_a     3.61077
_cell_length_b     6.97629
_cell_length_c     8.42257
_cell_angle_alpha  90.00047
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.16249
_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
  Sb1 Sb 0.25000 0.23253 0.86642 1.00000
  Sb2 Sb 0.75000 0.76747 0.13358 1.00000
  Sb3 Sb 0.25000 0.73253 0.63358 1.00000
  Sb4 Sb 0.75000 0.26747 0.36642 1.00000
  Ti1 Ti 0.25000 0.56566 0.32432 1.00000
  Ti2 Ti 0.75000 0.43435 0.67569 1.00000
  Ti3 Ti 0.25000 0.06566 0.17567 1.00000
  Ti4 Ti 0.75000 0.93434 0.82432 1.00000
  V1 V 0.75000 0.88377 0.43805 1.00000
  V2 V 0.25000 0.11623 0.56196 1.00000
  V3 V 0.75000 0.38378 0.06195 1.00000
  V4 V 0.25000 0.61622 0.93805 1.00000
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