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NdCrO3

Alexandria ALEX

Alex-ID: agm017221157 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
NdCrO3
Alex-ID
agm017221157
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
119.49
ų
Cell a
5.4629
Å
Cell b
5.4629
Å
Cell c
5.4629
Å
α angle
61.63
°
β angle
61.63
°
γ angle
61.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCrO3
Nd
2.00 · 20.0%
Cr
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-3.1086
eV/atom
Corrected total energy
-89.6265
eV
Raw total energy
-81.3867
eV

Electronic Structure

Indirect band gap
2.3590
eV
Direct band gap
2.3876
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC3_4650_spg9

Decomposition

NdCrO3

Computed at

2024-12-05 21:41:25

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: agm017221157).

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 agm017221157
data_agm017221157
_cell_length_a     5.46290
_cell_length_b     5.46290
_cell_length_c     5.46290
_cell_angle_alpha  61.62832
_cell_angle_beta   61.62832
_cell_angle_gamma  61.62832
_cell_volume       119.49004
_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 0.25013 0.25013 0.25013 1.00000
  Nd2 Nd 0.75013 0.75013 0.75013 1.00000
  Cr1 Cr 0.99962 0.99962 0.99962 1.00000
  Cr2 Cr 0.49962 0.49962 0.49962 1.00000
  O1 O 0.66812 0.24892 0.83105 1.00000
  O2 O 0.24892 0.83105 0.66812 1.00000
  O3 O 0.83105 0.66812 0.24892 1.00000
  O4 O 0.33105 0.74892 0.16812 1.00000
  O5 O 0.16812 0.33105 0.74892 1.00000
  O6 O 0.74892 0.16812 0.33105 1.00000
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