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Re2Rh13

Alexandria ALEX

Alex-ID: agm007777958 · 空间群: P-1 (#2)

基础信息

化学式
Re2Rh13
Alex-ID
agm007777958
元素数
2
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
213.56
ų
晶胞参数 a
4.7140
Å
晶胞参数 b
6.6589
Å
晶胞参数 c
7.1935
Å
α 角
107.79
°
β 角
96.33
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Re2Rh13
Re
2.00 · 13.3%
Rh
13.00 · 86.7%

能量与稳定性

凸包上方能量
0.0437
eV/atom
形成能
-0.0457
eV/atom
校正后总能量
-121.1511
eV
原始总能量
-121.1511
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
17.0542
总磁矩
0.0000
μB

其他信息

原型 ID

A2B13_5_spg2

分解产物

ReRh8 ReRh2

计算时间

2024-05-15 12:33:18.245077

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: agm007777958).

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 agm007777958
data_agm007777958
_cell_length_a     4.71398
_cell_length_b     6.65889
_cell_length_c     7.19352
_cell_angle_alpha  107.79141
_cell_angle_beta   96.32718
_cell_angle_gamma  89.98552
_cell_volume       213.56189
_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 0.93327 0.86569 0.59664 1.00000
  Re2 Re 0.06673 0.13431 0.40336 1.00000
  Rh1 Rh 0.86690 0.73734 0.20360 1.00000
  Rh2 Rh 0.13310 0.26266 0.79640 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.39558 0.80523 0.40291 1.00000
  Rh5 Rh 0.60442 0.19477 0.59709 1.00000
  Rh6 Rh 0.26193 0.53459 0.60137 1.00000
  Rh7 Rh 0.73807 0.46541 0.39863 1.00000
  Rh8 Rh 0.20135 0.39770 0.20205 1.00000
  Rh9 Rh 0.79865 0.60230 0.79795 1.00000
  Rh10 Rh 0.46728 0.93430 0.79881 1.00000
  Rh11 Rh 0.53272 0.06570 0.20119 1.00000
  Rh12 Rh 0.66540 0.33339 0.00068 1.00000
  Rh13 Rh 0.33460 0.66661 0.99932 1.00000
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