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Re2Ag5Br12

Alexandria ALEX

Alex-ID: agm005652948 · 空间群: P-1 (#2)

基础信息

化学式
Re2Ag5Br12
Alex-ID
agm005652948
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
621.95
ų
晶胞参数 a
8.8072
Å
晶胞参数 b
8.4781
Å
晶胞参数 c
10.4465
Å
α 角
57.16
°
β 角
72.81
°
γ 角
86.08
°

组成

元素组成(原子分数)
组成信息
化学式
Re2Ag5Br12
Re
2.00 · 10.5%
Ag
5.00 · 26.3%
Br
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0890
eV/atom
形成能
-0.1954
eV/atom
校正后总能量
-62.9402
eV
原始总能量
-62.9402
eV

电子结构

间接带隙
0.1699
eV
直接带隙
0.1976
eV
费米能级态密度
2.8415
总磁矩
2.9595
μB

其他信息

原型 ID

A2B5C12_288_spg2

分解产物

Re(AgBr3)2 AgBr Re

计算时间

2023-06-27 21:20:11.126310

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: agm005652948).

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 agm005652948
data_agm005652948
_cell_length_a     8.80724
_cell_length_b     8.47806
_cell_length_c     10.44653
_cell_angle_alpha  57.15596
_cell_angle_beta   72.81384
_cell_angle_gamma  86.08488
_cell_volume       621.95249
_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 0.34752 0.01872 0.01895 1.00000
  Re2 Re 0.65248 0.98128 0.98105 1.00000
  Ag1 Ag 0.78981 0.64100 0.76155 1.00000
  Ag2 Ag 0.66477 0.13438 0.32835 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.33523 0.86562 0.67165 1.00000
  Ag5 Ag 0.21019 0.35900 0.23845 1.00000
  Br1 Br 0.07391 0.92965 0.21791 1.00000
  Br2 Br 0.73590 0.22999 0.01599 1.00000
  Br3 Br 0.34094 0.33474 0.97716 1.00000
  Br4 Br 0.88960 0.32099 0.34575 1.00000
  Br5 Br 0.37992 0.24434 0.43763 1.00000
  Br6 Br 0.54390 0.16952 0.74785 1.00000
  Br7 Br 0.45610 0.83048 0.25215 1.00000
  Br8 Br 0.11040 0.67901 0.65425 1.00000
  Br9 Br 0.62008 0.75566 0.56237 1.00000
  Br10 Br 0.26410 0.77001 0.98401 1.00000
  Br11 Br 0.65906 0.66526 0.02284 1.00000
  Br12 Br 0.92609 0.07035 0.78209 1.00000
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