Navigation

HEAS Data Platform · Materials Science Database

CrSbO4

Alexandria ALEX

Alex-ID: agm077933971 · Space group: Pnc2 (#30)

Basic Information

Formula
CrSbO4
Alex-ID
agm077933971
Elements
3
Sites
12
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
134.02
ų
Cell a
4.6239
Å
Cell b
5.1215
Å
Cell c
5.6594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSbO4
Cr
2.00 · 16.7%
Sb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.0951
eV/atom
Corrected total energy
-92.2980
eV
Raw total energy
-82.6537
eV

Electronic Structure

Indirect band gap
1.6878
eV
Direct band gap
1.7861
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9998
μB

Additional Information

Prototype ID

ABC4_91_spg1

Decomposition

CrSbO4

Computed at

2025-01-09 20:46:54

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: agm077933971).

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 agm077933971
data_agm077933971
_cell_length_a     4.62391
_cell_length_b     5.12149
_cell_length_c     5.65941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.02238
_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 0.00000 0.50000 0.97357 1.00000
  Cr2 Cr 0.50000 0.50000 0.47357 1.00000
  Sb1 Sb 0.00000 0.00000 0.28495 1.00000
  Sb2 Sb 0.50000 0.00000 0.78495 1.00000
  O1 O 0.76688 0.17055 0.01625 1.00000
  O2 O 0.23312 0.82945 0.01625 1.00000
  O3 O 0.26688 0.82945 0.51625 1.00000
  O4 O 0.73312 0.17055 0.51625 1.00000
  O5 O 0.72776 0.67643 0.73524 1.00000
  O6 O 0.27224 0.32357 0.73524 1.00000
  O7 O 0.22776 0.32357 0.23524 1.00000
  O8 O 0.77224 0.67643 0.23524 1.00000
Get direct link