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CaCrO2

Alexandria ALEX

Alex-ID: agm005243192 · Space group: C2/m (#12)

Basic Information

Formula
CaCrO2
Alex-ID
agm005243192
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.77
ų
Cell a
9.2116
Å
Cell b
9.2116
Å
Cell c
9.4814
Å
α angle
66.63
°
β angle
66.63
°
γ angle
19.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrO2
Ca
4.00 · 25.0%
Cr
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
-2.3588
eV/atom
Corrected total energy
-123.9082
eV
Raw total energy
-110.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
2.3313
Total magnetisation
13.6358
μB

Additional Information

Prototype ID

ABC2_7420_spg12

Decomposition

CaCr2O4 Cr CaO

Computed at

2023-05-07 09:00:24.813609

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: agm005243192).

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 agm005243192
data_agm005243192
_cell_length_a     9.21159
_cell_length_b     9.21159
_cell_length_c     9.48141
_cell_angle_alpha  66.63269
_cell_angle_beta   66.63269
_cell_angle_gamma  19.41060
_cell_volume       244.77330
_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 0.33964 0.33964 0.69174 1.00000
  Ca2 Ca 0.66036 0.66036 0.30826 1.00000
  Ca3 Ca 0.01662 0.01662 0.71549 1.00000
  Ca4 Ca 0.98338 0.98338 0.28451 1.00000
  Cr1 Cr 0.65356 0.65356 0.99384 1.00000
  Cr2 Cr 0.19293 0.19293 0.64217 1.00000
  Cr3 Cr 0.80707 0.80707 0.35783 1.00000
  Cr4 Cr 0.34644 0.34644 0.00616 1.00000
  O1 O 0.80269 0.80269 0.15182 1.00000
  O2 O 0.38768 0.38768 0.32143 1.00000
  O3 O 0.61232 0.61232 0.67857 1.00000
  O4 O 0.19731 0.19731 0.84818 1.00000
  O5 O 0.12075 0.12075 0.16285 1.00000
  O6 O 0.77723 0.77723 0.58885 1.00000
  O7 O 0.87925 0.87925 0.83715 1.00000
  O8 O 0.22277 0.22277 0.41115 1.00000
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