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Re3Os4

Alexandria ALEX

Alex-ID: agm005486850 · 空间群: I4/mmm (#139)

基础信息

化学式
Re3Os4
Alex-ID
agm005486850
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
105.17
ų
晶胞参数 a
10.0996
Å
晶胞参数 b
10.0996
Å
晶胞参数 c
10.0996
Å
α 角
161.36
°
β 角
161.36
°
γ 角
26.48
°

组成

元素组成(原子分数)
组成信息
化学式
Re3Os4
Re
3.00 · 42.9%
Os
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.6453
eV/atom
形成能
0.5553
eV/atom
校正后总能量
-78.3763
eV
原始总能量
-78.3763
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
8.3868
总磁矩
1.2334
μB

其他信息

原型 ID

A3B4_16_spg71

分解产物

ReOs3 ReOs

计算时间

2023-03-18 01:22:37.672025

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: agm005486850).

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 agm005486850
data_agm005486850
_cell_length_a     10.09965
_cell_length_b     10.09965
_cell_length_c     10.09965
_cell_angle_alpha  161.36305
_cell_angle_beta   161.36305
_cell_angle_gamma  26.47551
_cell_volume       105.17068
_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
  Re1 Re 0.64582 0.64582 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  Re3 Re 0.35418 0.35418 0.00000 1.00000
  Os1 Os 0.78860 0.78860 0.00000 1.00000
  Os2 Os 0.21140 0.21140 0.00000 1.00000
  Os3 Os 0.07000 0.07000 0.00000 1.00000
  Os4 Os 0.93000 0.93000 0.00000 1.00000
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