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NdFe2MoO6

Alexandria ALEX

Alex-ID: agm004953124 · 空间群: P1 (#1)

基础信息

化学式
NdFe2MoO6
Alex-ID
agm004953124
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
128.17
ų
晶胞参数 a
5.4545
Å
晶胞参数 b
5.4978
Å
晶胞参数 c
5.7770
Å
α 角
61.48
°
β 角
63.93
°
γ 角
61.01
°

组成

元素组成(原子分数)
组成信息
化学式
NdFe2MoO6
Nd
1.00 · 10.0%
Fe
2.00 · 20.0%
Mo
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0900
eV/atom
形成能
-2.3331
eV/atom
校正后总能量
-85.6091
eV
原始总能量
-72.3983
eV

电子结构

间接带隙
1.4540
eV
直接带隙
1.5573
eV
费米能级态密度
-0.0001
总磁矩
8.9462
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Fe3O4 Nd2Mo2O7 FeO

计算时间

2022-07-29 20:50:40.490130

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: agm004953124).

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 agm004953124
data_agm004953124
_cell_length_a     5.45453
_cell_length_b     5.49781
_cell_length_c     5.77702
_cell_angle_alpha  61.48234
_cell_angle_beta   63.92512
_cell_angle_gamma  61.00965
_cell_volume       128.17248
_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 0.80842 0.80161 0.59117 1.00000
  Fe1 Fe 0.52287 0.53639 0.43008 1.00000
  Fe2 Fe 0.02100 0.00970 0.94930 1.00000
  Mo1 Mo 0.31846 0.32554 0.04571 1.00000
  O1 O 0.57607 0.23889 0.23342 1.00000
  O2 O 0.23203 0.93305 0.24346 1.00000
  O3 O 0.94229 0.58055 0.22774 1.00000
  O4 O 0.37857 0.70994 0.76677 1.00000
  O5 O 0.70695 0.15189 0.75915 1.00000
  O6 O 0.15495 0.37404 0.76840 1.00000
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