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Sc3Re

Alexandria ALEX

Alex-ID: agm005497773 · 空间群: I4/mmm (#139)

基础信息

化学式
Sc3Re
Alex-ID
agm005497773
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
160.03
ų
晶胞参数 a
9.5901
Å
晶胞参数 b
9.5901
Å
晶胞参数 c
9.5901
Å
α 角
154.77
°
β 角
154.77
°
γ 角
35.98
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Re
Sc
6.00 · 75.0%
Re
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2304
eV/atom
形成能
0.1002
eV/atom
校正后总能量
-62.0839
eV
原始总能量
-62.0839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
9.2464
总磁矩
-0.0003
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

ScRe2 Sc

计算时间

2023-03-20 10:53:23.131834

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: agm005497773).

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 agm005497773
data_agm005497773
_cell_length_a     9.59013
_cell_length_b     9.59013
_cell_length_c     9.59013
_cell_angle_alpha  154.77220
_cell_angle_beta   154.77220
_cell_angle_gamma  35.97818
_cell_volume       160.02652
_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 0.00000 0.50000 1.00000
  Sc2 Sc 0.12612 0.12612 0.00000 1.00000
  Sc3 Sc 0.87388 0.87388 0.00000 1.00000
  Sc4 Sc 0.75000 0.25000 0.50000 1.00000
  Sc5 Sc 0.25000 0.75000 0.50000 1.00000
  Sc6 Sc 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.36382 0.36382 0.00000 1.00000
  Re2 Re 0.63618 0.63618 0.00000 1.00000
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