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Nd2Cr2O5

Alexandria ALEX

Alex-ID: agm005503018 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2Cr2O5
Alex-ID
agm005503018
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
112.81
ų
Cell a
3.9393
Å
Cell b
3.9393
Å
Cell c
7.2698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Cr2O5
Nd
2.00 · 22.2%
Cr
2.00 · 22.2%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2611
eV/atom
Formation energy
-2.7592
eV/atom
Corrected total energy
-78.4155
eV
Raw total energy
-70.8780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0901
eV
DOS at Fermi level
0.7809
Total magnetisation
6.1264
μB

Additional Information

Prototype ID

A2B2C5_0_spg123

Decomposition

NdCrO3 Nd2O3 Cr

Computed at

2023-03-19 14:13:23.716816

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: agm005503018).

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 agm005503018
data_agm005503018
_cell_length_a     3.93932
_cell_length_b     3.93932
_cell_length_c     7.26975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.81392
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.22370 1.00000
  Cr2 Cr 0.50000 0.50000 0.77630 1.00000
  O1 O 0.50000 0.00000 0.23369 1.00000
  O2 O 0.50000 0.00000 0.76631 1.00000
  O3 O 0.00000 0.50000 0.23369 1.00000
  O4 O 0.00000 0.50000 0.76631 1.00000
  O5 O 0.50000 0.50000 0.50000 1.00000
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