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CrOs2

Alexandria ALEX

Alex-ID: agm002145485 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrOs2
Alex-ID
agm002145485
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
183.98
ų
Cell a
5.1192
Å
Cell b
5.1192
Å
Cell c
8.1067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrOs2
Cr
4.00 · 33.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5721
eV/atom
Formation energy
0.5543
eV/atom
Corrected total energy
-121.6804
eV
Raw total energy
-121.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
13.8595
Total magnetisation
2.2584
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

CrOs3 Cr

Computed at

2023-03-25 02:30:37.777393

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: agm002145485).

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 agm002145485
data_agm002145485
_cell_length_a     5.11916
_cell_length_b     5.11916
_cell_length_c     8.10675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.98170
_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 0.66667 0.33333 0.60870 1.00000
  Cr2 Cr 0.33333 0.66667 0.39130 1.00000
  Cr3 Cr 0.33333 0.66667 0.10870 1.00000
  Cr4 Cr 0.66667 0.33333 0.89130 1.00000
  Os1 Os 0.82430 0.17570 0.25000 1.00000
  Os2 Os 0.82430 0.64861 0.25000 1.00000
  Os3 Os 0.64861 0.82430 0.75000 1.00000
  Os4 Os 0.17570 0.82430 0.75000 1.00000
  Os5 Os 0.35139 0.17570 0.25000 1.00000
  Os6 Os 0.00000 0.00000 0.00000 1.00000
  Os7 Os 0.17570 0.35139 0.75000 1.00000
  Os8 Os 0.00000 0.00000 0.50000 1.00000
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