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ScRe3Br

Alexandria ALEX

Alex-ID: agm002591069 · 空间群: Pm-3m (#221)

基础信息

化学式
ScRe3Br
Alex-ID
agm002591069
元素数
3
位点数
5
空间群
Pm-3m (#221)
晶系
cubic
体积
105.78
ų
晶胞参数 a
4.7294
Å
晶胞参数 b
4.7294
Å
晶胞参数 c
4.7294
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
ScRe3Br
Sc
1.00 · 20.0%
Re
3.00 · 60.0%
Br
1.00 · 20.0%

能量与稳定性

凸包上方能量
3.5228
eV/atom
形成能
2.8977
eV/atom
校正后总能量
-30.8601
eV
原始总能量
-30.8601
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
8.2621
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC3_0_spg221

分解产物

Sc5Re24 ScRe2 ScBr3

计算时间

2015-12-18 06:14:20

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: agm002591069).

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 agm002591069
data_agm002591069
_cell_length_a     4.72936
_cell_length_b     4.72936
_cell_length_c     4.72936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.78117
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
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