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CaCr2O4

Alexandria ALEX

Alex-ID: agm005247927 · Space group: C2/m (#12)

Basic Information

Formula
CaCr2O4
Alex-ID
agm005247927
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.87
ų
Cell a
7.0079
Å
Cell b
7.0079
Å
Cell c
9.4548
Å
α angle
54.72
°
β angle
54.72
°
γ angle
25.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2O4
Ca
2.00 · 14.3%
Cr
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-2.5132
eV/atom
Corrected total energy
-117.3480
eV
Raw total energy
-103.6777
eV

Electronic Structure

Indirect band gap
2.2311
eV
Direct band gap
2.3251
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C4_490_spg12

Decomposition

CaCr2O4

Computed at

2023-05-06 18:30:17.344158

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: agm005247927).

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 agm005247927
data_agm005247927
_cell_length_a     7.00788
_cell_length_b     7.00788
_cell_length_c     9.45481
_cell_angle_alpha  54.71724
_cell_angle_beta   54.71724
_cell_angle_gamma  25.63906
_cell_volume       161.86960
_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
  Ca1 Ca 0.34773 0.34773 0.16859 1.00000
  Ca2 Ca 0.65227 0.65227 0.83141 1.00000
  Cr1 Cr 0.63724 0.63724 0.17513 1.00000
  Cr2 Cr 0.13878 0.13878 0.52873 1.00000
  Cr3 Cr 0.86122 0.86122 0.47127 1.00000
  Cr4 Cr 0.36276 0.36276 0.82487 1.00000
  O1 O 0.86543 0.86543 0.68905 1.00000
  O2 O 0.45797 0.45797 0.30685 1.00000
  O3 O 0.54203 0.54203 0.69315 1.00000
  O4 O 0.13457 0.13457 0.31095 1.00000
  O5 O 0.16232 0.16232 0.00280 1.00000
  O6 O 0.76026 0.76026 0.38131 1.00000
  O7 O 0.83768 0.83768 0.99720 1.00000
  O8 O 0.23974 0.23974 0.61869 1.00000
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