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K3Nd2RhO6

Alexandria ALEX

Alex-ID: agm004626041 · 空间群: C2/m (#12)

基础信息

化学式
K3Nd2RhO6
Alex-ID
agm004626041
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
196.08
ų
晶胞参数 a
6.0086
Å
晶胞参数 b
6.0086
Å
晶胞参数 c
6.5715
Å
α 角
98.66
°
β 角
98.66
°
γ 角
119.93
°

组成

元素组成(原子分数)
组成信息
化学式
K3Nd2RhO6
K
3.00 · 25.0%
Nd
2.00 · 16.7%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0863
eV/atom
形成能
-2.3518
eV/atom
校正后总能量
-78.1737
eV
原始总能量
-73.9599
eV

电子结构

间接带隙
1.5448
eV
直接带隙
1.5913
eV
费米能级态密度
-0.0001
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

K3RhO3 KNdO2 K3(RhO2)4 Rh

计算时间

2022-06-28 11:19:40.365826

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: agm004626041).

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 agm004626041
data_agm004626041
_cell_length_a     6.00859
_cell_length_b     6.00859
_cell_length_c     6.57147
_cell_angle_alpha  98.65901
_cell_angle_beta   98.65901
_cell_angle_gamma  119.93237
_cell_volume       196.08316
_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
  K1 K 0.15888 0.84112 0.50000 1.00000
  K2 K 0.84112 0.15888 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33276 0.66724 0.00000 1.00000
  Nd2 Nd 0.66724 0.33276 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93653 0.62771 0.80905 1.00000
  O2 O 0.75284 0.75284 0.18902 1.00000
  O3 O 0.06347 0.37229 0.19095 1.00000
  O4 O 0.62771 0.93653 0.80905 1.00000
  O5 O 0.24716 0.24716 0.81098 1.00000
  O6 O 0.37229 0.06347 0.19095 1.00000
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