Navigation

HEAS Data Platform · Materials Science Database

CrOs5

Alexandria ALEX

Alex-ID: agm003200959 · Space group: P-62m (#189)

Basic Information

Formula
CrOs5
Alex-ID
agm003200959
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
83.56
ų
Cell a
4.7319
Å
Cell b
4.7319
Å
Cell c
4.3090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrOs5
Cr
1.00 · 16.7%
Os
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-65.8526
eV
Raw total energy
-65.8525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.2298
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

CrOs3 CrOs7

Computed at

2021-12-03 00:17:03.206157

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: agm003200959).

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 agm003200959
data_agm003200959
_cell_length_a     4.73193
_cell_length_b     4.73193
_cell_length_c     4.30903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       83.55789
_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 0.33333 0.00000 0.50000 1.00000
  Os1 Os 0.00457 0.00000 0.00000 1.00000
  Os2 Os 0.66210 0.32877 0.00000 1.00000
  Os3 Os 0.33333 0.67123 0.00000 1.00000
  Os4 Os 0.00000 0.33333 0.50000 1.00000
  Os5 Os 0.66667 0.66667 0.50000 1.00000
Get direct link