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CrOs3

Alexandria ALEX

Alex-ID: agm002207319 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrOs3
Alex-ID
agm002207319
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
109.80
ų
Cell a
4.2903
Å
Cell b
5.4361
Å
Cell c
5.4361
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrOs3
Cr
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.0126
eV/atom
Corrected total energy
-86.7261
eV
Raw total energy
-86.7261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

CrOs3

Computed at

2018-07-01 21:44:15

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: agm002207319).

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 agm002207319
data_agm002207319
_cell_length_a     4.29027
_cell_length_b     5.43606
_cell_length_c     5.43606
_cell_angle_alpha  120.00014
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.79509
_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 0.25000 0.66666 0.33333 1.00000
  Cr2 Cr 0.75000 0.33334 0.66666 1.00000
  Os1 Os 0.75000 0.83010 0.16991 1.00000
  Os2 Os 0.75000 0.33981 0.16990 1.00000
  Os3 Os 0.75000 0.83010 0.66019 1.00000
  Os4 Os 0.25000 0.16990 0.83010 1.00000
  Os5 Os 0.25000 0.66020 0.83010 1.00000
  Os6 Os 0.25000 0.16990 0.33981 1.00000
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