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Er12Rh3O5

Alexandria ALEX

Alex-ID: agm001822005 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Er12Rh3O5
Alex-ID
agm001822005
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,681.78
ų
晶胞参数 a
12.9757
Å
晶胞参数 b
12.9757
Å
晶胞参数 c
12.9757
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Er12Rh3O5
Rh
12.00 · 15.0%
O
20.00 · 25.0%
Er
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1637
eV/atom
形成能
-1.8607
eV/atom
校正后总能量
-555.2527
eV
原始总能量
-541.2069
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
56.2725
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Er5Rh2 Er3Rh Er2O3

计算时间

2022-05-12 11:28:52.478547

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: agm001822005).

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 agm001822005
data_agm001822005
_cell_length_a     12.97569
_cell_length_b     12.97569
_cell_length_c     12.97569
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1681.78100
_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 0.75000 0.37500 0.12500 1.00000
  Rh2 Rh 0.87500 0.75000 0.12500 1.00000
  Rh3 Rh 0.37500 0.75000 0.62500 1.00000
  Rh4 Rh 0.25000 0.12500 0.37500 1.00000
  Rh5 Rh 0.87500 0.12500 0.25000 1.00000
  Rh6 Rh 0.37500 0.62500 0.25000 1.00000
  Rh7 Rh 0.62500 0.37500 0.75000 1.00000
  Rh8 Rh 0.12500 0.87500 0.75000 1.00000
  Rh9 Rh 0.75000 0.87500 0.62500 1.00000
  Rh10 Rh 0.62500 0.25000 0.37500 1.00000
  Rh11 Rh 0.12500 0.25000 0.87500 1.00000
  Rh12 Rh 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  Er1 Er 0.70733 0.11841 0.02273 1.00000
  Er2 Er 0.31541 0.52273 0.40432 1.00000
  Er3 Er 0.97727 0.38159 0.29267 1.00000
  Er4 Er 0.52273 0.20733 0.11841 1.00000
  Er5 Er 0.58892 0.70733 0.68459 1.00000
  Er6 Er 0.97727 0.59568 0.18459 1.00000
  Er7 Er 0.31541 0.79267 0.41108 1.00000
  Er8 Er 0.09568 0.91108 0.11841 1.00000
  Er9 Er 0.59568 0.97727 0.68459 1.00000
  Er10 Er 0.70733 0.58892 0.18459 1.00000
  Er11 Er 0.79267 0.47727 0.38159 1.00000
  Er12 Er 0.81541 0.90432 0.02273 1.00000
  Er13 Er 0.11841 0.70733 0.52273 1.00000
  Er14 Er 0.38159 0.40432 0.08892 1.00000
  Er15 Er 0.08892 0.90432 0.38159 1.00000
  Er16 Er 0.41108 0.11841 0.59568 1.00000
  Er17 Er 0.08892 0.18459 0.20733 1.00000
  Er18 Er 0.47727 0.68459 0.09568 1.00000
  Er19 Er 0.81541 0.91108 0.29267 1.00000
  Er20 Er 0.11841 0.41108 0.09568 1.00000
  Er21 Er 0.38159 0.97727 0.79267 1.00000
  Er22 Er 0.59568 0.61841 0.41108 1.00000
  Er23 Er 0.90432 0.81541 0.52273 1.00000
  Er24 Er 0.79267 0.31541 0.91108 1.00000
  Er25 Er 0.40432 0.38159 0.58892 1.00000
  Er26 Er 0.09568 0.18459 0.47727 1.00000
  Er27 Er 0.20733 0.68459 0.08892 1.00000
  Er28 Er 0.18459 0.08892 0.70733 1.00000
  Er29 Er 0.61841 0.02273 0.20733 1.00000
  Er30 Er 0.88159 0.58892 0.90432 1.00000
  Er31 Er 0.52273 0.31541 0.90432 1.00000
  Er32 Er 0.58892 0.88159 0.40432 1.00000
  Er33 Er 0.91108 0.81541 0.79267 1.00000
  Er34 Er 0.91108 0.09568 0.61841 1.00000
  Er35 Er 0.88159 0.29267 0.47727 1.00000
  Er36 Er 0.18459 0.09568 0.97727 1.00000
  Er37 Er 0.61841 0.59568 0.91108 1.00000
  Er38 Er 0.40432 0.02273 0.31541 1.00000
  Er39 Er 0.29267 0.41108 0.81541 1.00000
  Er40 Er 0.20733 0.52273 0.61841 1.00000
  Er41 Er 0.90432 0.08892 0.88159 1.00000
  Er42 Er 0.68459 0.20733 0.58892 1.00000
  Er43 Er 0.47727 0.79267 0.88159 1.00000
  Er44 Er 0.02273 0.40432 0.81541 1.00000
  Er45 Er 0.41108 0.29267 0.31541 1.00000
  Er46 Er 0.02273 0.61841 0.70733 1.00000
  Er47 Er 0.68459 0.47727 0.59568 1.00000
  Er48 Er 0.29267 0.88159 0.97727 1.00000
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