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RhOF

Alexandria ALEX

Alex-ID: agm005684290 · 空间群: I-42d (#122)

基础信息

化学式
RhOF
Alex-ID
agm005684290
元素数
3
位点数
12
空间群
I-42d (#122)
晶系
tetragonal
体积
144.27
ų
晶胞参数 a
5.7008
Å
晶胞参数 b
5.7008
Å
晶胞参数 c
5.7463
Å
α 角
108.83
°
β 角
108.83
°
γ 角
110.44
°

组成

元素组成(原子分数)
组成信息
化学式
RhOF
Rh
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
-1.3262
eV/atom
校正后总能量
-70.8353
eV
原始总能量
-68.0261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0423
eV
费米能级态密度
9.6484
总磁矩
0.0002
μB

其他信息

原型 ID

ABC_9129_spg43

分解产物

RhO2 Rh RhF3

计算时间

2023-06-18 04:12:49.705215

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: agm005684290).

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 agm005684290
data_agm005684290
_cell_length_a     5.70084
_cell_length_b     5.70083
_cell_length_c     5.74626
_cell_angle_alpha  108.83483
_cell_angle_beta   108.83483
_cell_angle_gamma  110.43674
_cell_volume       144.27495
_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
  Rh1 Rh 0.99070 0.96267 0.52758 1.00000
  Rh2 Rh 0.21312 0.68509 0.97242 1.00000
  Rh3 Rh 0.43509 0.46312 0.47242 1.00000
  Rh4 Rh 0.71267 0.24070 0.02758 1.00000
  O1 O 0.20742 0.38924 0.67200 1.00000
  O2 O 0.13924 0.45742 0.17200 1.00000
  O3 O 0.28542 0.96724 0.82800 1.00000
  O4 O 0.71724 0.53542 0.32800 1.00000
  F1 F 0.67527 0.95656 0.20457 1.00000
  F2 F 0.22070 0.00198 0.29543 1.00000
  F3 F 0.70656 0.92527 0.70457 1.00000
  F4 F 0.75198 0.47070 0.79543 1.00000
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