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Nd2MnRhO6

Alexandria ALEX

Alex-ID: agm005288951 · 空间群: P2_1/c (#14)

基础信息

化学式
Nd2MnRhO6
Alex-ID
agm005288951
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
249.02
ų
晶胞参数 a
5.8889
Å
晶胞参数 b
5.5263
Å
晶胞参数 c
9.3256
Å
α 角
55.14
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2MnRhO6
Nd
4.00 · 20.0%
Mn
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-2.7126
eV/atom
校正后总能量
-165.8830
eV
原始总能量
-154.0938
eV

电子结构

间接带隙
0.3998
eV
直接带隙
0.4002
eV
费米能级态密度
0.3592
总磁矩
7.9118
μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

NdMnO3 NdRhO3

计算时间

2023-05-08 11:55:10.842601

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: agm005288951).

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 agm005288951
data_agm005288951
_cell_length_a     5.88887
_cell_length_b     5.52628
_cell_length_c     9.32556
_cell_angle_alpha  55.13914
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.02370
_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
  Nd1 Nd 0.42827 0.27117 0.24942 1.00000
  Nd2 Nd 0.92827 0.72883 0.25058 1.00000
  Nd3 Nd 0.57173 0.72883 0.75058 1.00000
  Nd4 Nd 0.07173 0.27117 0.74942 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  O1 O 0.03295 0.13972 0.25563 1.00000
  O2 O 0.53295 0.86028 0.24437 1.00000
  O3 O 0.96705 0.86028 0.74437 1.00000
  O4 O 0.46705 0.13972 0.75563 1.00000
  O5 O 0.19807 0.75609 0.05150 1.00000
  O6 O 0.69807 0.24391 0.44850 1.00000
  O7 O 0.80201 0.64035 0.54975 1.00000
  O8 O 0.30201 0.35965 0.95025 1.00000
  O9 O 0.80193 0.24391 0.94850 1.00000
  O10 O 0.30193 0.75609 0.55150 1.00000
  O11 O 0.19799 0.35965 0.45025 1.00000
  O12 O 0.69799 0.64035 0.04975 1.00000
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