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NdScO3

Alexandria ALEX

Alex-ID: agm005804986 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NdScO3
Alex-ID
agm005804986
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
166.35
ų
晶胞参数 a
3.8551
Å
晶胞参数 b
5.6807
Å
晶胞参数 c
8.4171
Å
α 角
115.52
°
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
NdScO3
Nd
2.00 · 20.0%
Sc
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0619
eV/atom
形成能
-3.8363
eV/atom
校正后总能量
-90.3196
eV
原始总能量
-86.1059
eV

电子结构

间接带隙
3.5408
eV
直接带隙
3.5783
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6534_spg11

分解产物

NdScO3

计算时间

2023-07-05 06:29:00.390458

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: agm005804986).

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 agm005804986
data_agm005804986
_cell_length_a     3.85511
_cell_length_b     5.68072
_cell_length_c     8.41715
_cell_angle_alpha  115.51977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.34978
_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 0.75000 0.09382 0.61179 1.00000
  Nd2 Nd 0.25000 0.44224 0.38821 1.00000
  Sc1 Sc 0.25000 0.68404 0.83536 1.00000
  Sc2 Sc 0.75000 0.85203 0.16464 1.00000
  O1 O 0.75000 0.20578 0.37265 1.00000
  O2 O 0.75000 0.59207 0.89207 1.00000
  O3 O 0.25000 0.94399 0.10792 1.00000
  O4 O 0.25000 0.33028 0.62735 1.00000
  O5 O 0.25000 0.84701 0.66533 1.00000
  O6 O 0.75000 0.68905 0.33467 1.00000
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