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ScTiRe

Alexandria ALEX

Alex-ID: agm005695099 · 空间群: P4/nmm (#129)

基础信息

化学式
ScTiRe
Alex-ID
agm005695099
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
109.34
ų
晶胞参数 a
3.2249
Å
晶胞参数 b
3.2249
Å
晶胞参数 c
10.5133
Å
α 角
90.00
°
β 角
89.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScTiRe
Sc
2.00 · 33.3%
Ti
2.00 · 33.3%
Re
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0748
eV/atom
形成能
-0.2088
eV/atom
校正后总能量
-54.6020
eV
原始总能量
-54.6020
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
5.1665
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC_260_spg129

分解产物

TiRe Sc

计算时间

2023-06-18 10:14:30.741627

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: agm005695099).

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 agm005695099
data_agm005695099
_cell_length_a     3.22494
_cell_length_b     3.22487
_cell_length_c     10.51332
_cell_angle_alpha  89.99870
_cell_angle_beta   89.98467
_cell_angle_gamma  89.99588
_cell_volume       109.33866
_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 0.87233 0.29113 0.12958 1.00000
  Sc2 Sc 0.37252 0.79111 0.38272 1.00000
  Ti1 Ti 0.87247 0.29111 0.84454 1.00000
  Ti2 Ti 0.37239 0.79112 0.66776 1.00000
  Re1 Re 0.87236 0.29110 0.54144 1.00000
  Re2 Re 0.37249 0.79113 0.97086 1.00000
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