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ScTiTc2

Alexandria ALEX

Alex-ID: agm002888239 · 空间群: I-42d (#122)

基础信息

化学式
ScTiTc2
Alex-ID
agm002888239
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
136.32
ų
晶胞参数 a
7.0332
Å
晶胞参数 b
7.0332
Å
晶胞参数 c
5.6857
Å
α 角
51.79
°
β 角
51.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScTiTc2
Sc
2.00 · 25.0%
Tc
4.00 · 50.0%
Ti
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6691
eV/atom
形成能
0.2977
eV/atom
校正后总能量
-67.5357
eV
原始总能量
-67.5357
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.4942
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Sc3Tc TiTc ScTc2

计算时间

2016-12-17 09:11:43

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: agm002888239).

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 agm002888239
data_agm002888239
_cell_length_a     7.03324
_cell_length_b     7.03324
_cell_length_c     5.68572
_cell_angle_alpha  51.79329
_cell_angle_beta   51.79329
_cell_angle_gamma  90.00000
_cell_volume       136.31741
_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
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.64445 0.12500 0.25000 1.00000
  Tc2 Tc 0.10555 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.35555 0.75000 1.00000
  Tc4 Tc 0.87500 0.89445 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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