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Cr2O3

Alexandria ALEX

Alex-ID: agm005288747 · Space group: Cmcm (#63)

Basic Information

Formula
Cr2O3
Alex-ID
agm005288747
Elements
2
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
229.84
ų
Cell a
5.1606
Å
Cell b
5.1606
Å
Cell c
15.5087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2O3
Cr
8.00 · 40.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2872
eV/atom
Formation energy
-2.0536
eV/atom
Corrected total energy
-177.5569
eV
Raw total energy
-153.0254
eV

Electronic Structure

Indirect band gap
0.5665
eV
Direct band gap
0.6796
eV
DOS at Fermi level
-0.1471
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

A2B3_503_spg63

Decomposition

Cr2O3

Computed at

2023-05-08 08:44:23.018347

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: agm005288747).

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 agm005288747
data_agm005288747
_cell_length_a     5.16063
_cell_length_b     5.16063
_cell_length_c     15.50872
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.18701
_cell_volume       229.84435
_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
  Cr1 Cr 0.63399 0.36601 0.54551 1.00000
  Cr2 Cr 0.36601 0.63399 0.45449 1.00000
  Cr3 Cr 0.63399 0.36601 0.95449 1.00000
  Cr4 Cr 0.36601 0.63399 0.04551 1.00000
  Cr5 Cr 0.09481 0.90519 0.14477 1.00000
  Cr6 Cr 0.90519 0.09481 0.85523 1.00000
  Cr7 Cr 0.90519 0.09481 0.64477 1.00000
  Cr8 Cr 0.09481 0.90519 0.35523 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.47168 0.52832 0.35013 1.00000
  O4 O 0.52832 0.47168 0.64987 1.00000
  O5 O 0.52832 0.47168 0.85013 1.00000
  O6 O 0.47168 0.52832 0.14987 1.00000
  O7 O 0.73409 0.26591 0.42639 1.00000
  O8 O 0.26591 0.73409 0.57361 1.00000
  O9 O 0.26591 0.73409 0.92639 1.00000
  O10 O 0.73409 0.26591 0.07361 1.00000
  O11 O 0.17588 0.82412 0.25000 1.00000
  O12 O 0.82412 0.17588 0.75000 1.00000
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