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CrO3

Alexandria ALEX

Alex-ID: agm005238680 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CrO3
Alex-ID
agm005238680
Elements
2
Sites
16
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
250.41
ų
Cell a
6.1573
Å
Cell b
6.4958
Å
Cell c
6.2606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrO3
Cr
4.00 · 25.0%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-1.4670
eV/atom
Corrected total energy
-121.4640
eV
Raw total energy
-104.9845
eV

Electronic Structure

Indirect band gap
1.7113
eV
Direct band gap
1.7113
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1905_spg26

Decomposition

Cr5O12 Cr2O7

Computed at

2023-05-07 10:45:26.997013

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: agm005238680).

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 agm005238680
data_agm005238680
_cell_length_a     6.15729
_cell_length_b     6.49585
_cell_length_c     6.26063
_cell_angle_alpha  89.99505
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.40518
_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 0.91530 0.77542 0.75000 1.00000
  Cr2 Cr 0.41528 0.22462 0.75000 1.00000
  Cr3 Cr 0.41530 0.22458 0.25000 1.00000
  Cr4 Cr 0.91528 0.77538 0.25000 1.00000
  O1 O 0.54377 0.27572 0.99999 1.00000
  O2 O 0.04377 0.72425 0.50001 1.00000
  O3 O 0.04377 0.72428 0.00001 1.00000
  O4 O 0.54377 0.27575 0.49999 1.00000
  O5 O 0.69469 0.64739 0.25000 1.00000
  O6 O 0.84680 0.01238 0.25001 1.00000
  O7 O 0.19469 0.35261 0.75000 1.00000
  O8 O 0.34680 0.98762 0.74999 1.00000
  O9 O 0.69468 0.64744 0.75003 1.00000
  O10 O 0.84683 0.01241 0.74998 1.00000
  O11 O 0.34683 0.98759 0.25002 1.00000
  O12 O 0.19468 0.35256 0.24997 1.00000
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