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NdO3

Alexandria ALEX

Alex-ID: agm005492779 · 空间群: P1 (#1)

基础信息

化学式
NdO3
Alex-ID
agm005492779
元素数
2
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
115.13
ų
晶胞参数 a
4.1701
Å
晶胞参数 b
4.2004
Å
晶胞参数 c
7.8409
Å
α 角
84.87
°
β 角
105.86
°
γ 角
119.23
°

组成

元素组成(原子分数)
组成信息
化学式
NdO3
Nd
2.00 · 25.0%
O
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1232
eV/atom
形成能
-2.4285
eV/atom
校正后总能量
-58.7219
eV
原始总能量
-54.5082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1362
eV
费米能级态密度
3.3192
总磁矩
2.0121
μB

其他信息

原型 ID

AB3_1074_spg1

分解产物

NdO2 NdO5

计算时间

2023-03-19 03:04:54.987144

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: agm005492779).

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 agm005492779
data_agm005492779
_cell_length_a     4.17008
_cell_length_b     4.20045
_cell_length_c     7.84091
_cell_angle_alpha  84.87310
_cell_angle_beta   105.86500
_cell_angle_gamma  119.23005
_cell_volume       115.12972
_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 0.51701 0.78503 0.25791 1.00000
  Nd2 Nd 0.40745 0.17571 0.64138 1.00000
  O1 O 0.22427 0.13130 0.33986 1.00000
  O2 O 0.13029 0.44256 0.81545 1.00000
  O3 O 0.69931 0.82197 0.58214 1.00000
  O4 O 0.34038 0.77042 0.90725 1.00000
  O5 O 0.78045 0.43951 0.13603 1.00000
  O6 O 0.90415 0.43697 0.32185 1.00000
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