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NdCuO3

Alexandria ALEX

Alex-ID: agm005283423 · Space group: Pnma (#62)

Basic Information

Formula
NdCuO3
Alex-ID
agm005283423
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
252.03
ų
Cell a
5.3905
Å
Cell b
6.5169
Å
Cell c
7.1743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCuO3
Nd
4.00 · 20.0%
Cu
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-2.3673
eV/atom
Corrected total energy
-142.5728
eV
Raw total energy
-134.1453
eV

Electronic Structure

Indirect band gap
0.0752
eV
Direct band gap
0.1865
eV
DOS at Fermi level
5.0993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_329_spg62

Decomposition

NdCuO3

Computed at

2023-05-08 08:42:11.308018

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283423).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005283423
data_agm005283423
_cell_length_a     5.39047
_cell_length_b     6.51691
_cell_length_c     7.17432
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.02791
_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 0.97370 0.89443 0.75000 1.00000
  Nd2 Nd 0.02630 0.10557 0.25000 1.00000
  Nd3 Nd 0.47370 0.60557 0.25000 1.00000
  Nd4 Nd 0.52630 0.39443 0.75000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.50000 0.00000 1.00000
  O1 O 0.11021 0.53642 0.75000 1.00000
  O2 O 0.21561 0.84598 0.04630 1.00000
  O3 O 0.21561 0.84598 0.45370 1.00000
  O4 O 0.28439 0.34598 0.04630 1.00000
  O5 O 0.28439 0.34598 0.45370 1.00000
  O6 O 0.38979 0.03642 0.75000 1.00000
  O7 O 0.61021 0.96358 0.25000 1.00000
  O8 O 0.71561 0.65402 0.54630 1.00000
  O9 O 0.71561 0.65402 0.95370 1.00000
  O10 O 0.78439 0.15402 0.54630 1.00000
  O11 O 0.78439 0.15402 0.95370 1.00000
  O12 O 0.88979 0.46358 0.25000 1.00000
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