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CrOs2

Alexandria ALEX

Alex-ID: agm005462947 · Space group: I4/mcm (#140)

Basic Information

Formula
CrOs2
Alex-ID
agm005462947
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
82.19
ų
Cell a
4.8427
Å
Cell b
4.8427
Å
Cell c
4.8427
Å
α angle
102.09
°
β angle
102.09
°
γ angle
125.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrOs2
Cr
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-63.4011
eV
Raw total energy
-63.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
3.3117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

CrOs3 Cr

Computed at

2023-03-20 16:24:58.815261

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: agm005462947).

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 agm005462947
data_agm005462947
_cell_length_a     4.84268
_cell_length_b     4.84268
_cell_length_c     4.84268
_cell_angle_alpha  102.09477
_cell_angle_beta   102.09477
_cell_angle_gamma  125.51678
_cell_volume       82.18534
_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 0.25000 0.00000 1.00000
  Cr2 Cr 0.75000 0.75000 0.00000 1.00000
  Os1 Os 0.85413 0.35413 0.20826 1.00000
  Os2 Os 0.64587 0.85413 0.50000 1.00000
  Os3 Os 0.35413 0.14587 0.50000 1.00000
  Os4 Os 0.14587 0.64587 0.79174 1.00000
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