Navigation

HEAS Data Platform · Materials Science Database

Ca2CrO8

Alexandria ALEX

Alex-ID: agm005508564 · Space group: Cm (#8)

Basic Information

Formula
Ca2CrO8
Alex-ID
agm005508564
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.22
ų
Cell a
5.7360
Å
Cell b
5.7360
Å
Cell c
4.8760
Å
α angle
81.10
°
β angle
81.10
°
γ angle
84.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CrO8
Ca
2.00 · 18.2%
Cr
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-1.9995
eV/atom
Corrected total energy
-75.2873
eV
Raw total energy
-67.6560
eV

Electronic Structure

Indirect band gap
0.4358
eV
Direct band gap
0.4993
eV
DOS at Fermi level
-0.1456
Total magnetisation
2.0018
μB

Additional Information

Prototype ID

AB2C8_238_spg8

Decomposition

CaO8 CaCrO4 CaO

Computed at

2023-03-16 08:30:47.770728

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: agm005508564).

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 agm005508564
data_agm005508564
_cell_length_a     5.73596
_cell_length_b     5.73596
_cell_length_c     4.87599
_cell_angle_alpha  81.10155
_cell_angle_beta   81.10155
_cell_angle_gamma  84.80375
_cell_volume       156.22233
_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 0.44067 0.94849 0.91814 1.00000
  Ca2 Ca 0.94849 0.44067 0.91814 1.00000
  Cr1 Cr 0.83435 0.83435 0.30593 1.00000
  O1 O 0.74837 0.10313 0.16311 1.00000
  O2 O 0.10313 0.74837 0.16311 1.00000
  O3 O 0.80925 0.80925 0.65558 1.00000
  O4 O 0.65488 0.65488 0.21853 1.00000
  O5 O 0.19808 0.19808 0.30048 1.00000
  O6 O 0.54233 0.36887 0.78554 1.00000
  O7 O 0.36887 0.54233 0.78554 1.00000
  O8 O 0.17097 0.17097 0.58140 1.00000
Get direct link