导航

HEAS Data Platform · 材料科学计算数据库

NdMnO3

Alexandria ALEX

Alex-ID: agm005758124 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NdMnO3
Alex-ID
agm005758124
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
145.02
ų
晶胞参数 a
3.9661
Å
晶胞参数 b
6.0967
Å
晶胞参数 c
7.2420
Å
α 角
117.16
°
β 角
90.00
°
γ 角
108.98
°

组成

元素组成（原子分数）
组成信息
化学式
NdMnO3
Nd
2.00 · 20.0%
Mn
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1993
eV/atom
形成能
-2.7542
eV/atom
校正后总能量
-85.1755
eV
原始总能量
-77.6000
eV

电子结构

间接带隙
0.5179
eV
直接带隙
0.5215
eV
费米能级态密度
-0.1101
总磁矩
7.9916
μB

其他信息

原型 ID

ABC3_8529_spg12

分解产物

NdMnO3

计算时间

2023-07-05 06:00:07.524220

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: agm005758124).

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 agm005758124
data_agm005758124
_cell_length_a     3.96609
_cell_length_b     6.09666
_cell_length_c     7.24200
_cell_angle_alpha  117.15920
_cell_angle_beta   90.00000
_cell_angle_gamma  108.98177
_cell_volume       145.01881
_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 0.09938 0.19876 0.82227 1.00000
  Nd2 Nd 0.90062 0.80124 0.17773 1.00000
  Mn1 Mn 0.33494 0.66988 0.47371 1.00000
  Mn2 Mn 0.66506 0.33012 0.52629 1.00000
  O1 O 0.84802 0.69605 0.47254 1.00000
  O2 O 0.15198 0.30395 0.52746 1.00000
  O3 O 0.52419 0.04839 0.24952 1.00000
  O4 O 0.47581 0.95161 0.75048 1.00000
  O5 O 0.74185 0.48369 0.83024 1.00000
  O6 O 0.25815 0.51631 0.16976 1.00000
获取直接链接