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Cr(MoOs3)2

Alexandria ALEX

Alex-ID: agm005772397 · Space group: C2/c (#15)

Basic Information

Formula
Cr(MoOs3)2
Alex-ID
agm005772397
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
266.62
ų
Cell a
5.2087
Å
Cell b
7.4982
Å
Cell c
7.4982
Å
α angle
68.06
°
β angle
80.88
°
γ angle
80.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(MoOs3)2
Cr
2.00 · 11.1%
Mo
4.00 · 22.2%
Os
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2843
eV/atom
Formation energy
0.2419
eV/atom
Corrected total energy
-192.9733
eV
Raw total energy
-192.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
13.2557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2025_spg15

Decomposition

MoOs3 Cr

Computed at

2023-07-06 22:36:05.698615

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: agm005772397).

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 agm005772397
data_agm005772397
_cell_length_a     5.20871
_cell_length_b     7.49821
_cell_length_c     7.49821
_cell_angle_alpha  68.05881
_cell_angle_beta   80.88026
_cell_angle_gamma  80.88026
_cell_volume       266.62415
_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 0.08138 0.91862 1.00000
  Cr2 Cr 0.75000 0.91862 0.08138 1.00000
  Mo1 Mo 0.08934 0.70602 0.65926 1.00000
  Mo2 Mo 0.41066 0.34074 0.29398 1.00000
  Mo3 Mo 0.91066 0.29398 0.34074 1.00000
  Mo4 Mo 0.58934 0.65926 0.70602 1.00000
  Os1 Os 0.49765 0.66169 0.34907 1.00000
  Os2 Os 0.00235 0.65093 0.33831 1.00000
  Os3 Os 0.50235 0.33831 0.65093 1.00000
  Os4 Os 0.99765 0.34907 0.66169 1.00000
  Os5 Os 0.70324 0.96792 0.38793 1.00000
  Os6 Os 0.79676 0.61207 0.03208 1.00000
  Os7 Os 0.29676 0.03208 0.61207 1.00000
  Os8 Os 0.20324 0.38793 0.96792 1.00000
  Os9 Os 0.28237 0.74172 0.00679 1.00000
  Os10 Os 0.21763 0.99321 0.25828 1.00000
  Os11 Os 0.71763 0.25828 0.99321 1.00000
  Os12 Os 0.78237 0.00679 0.74172 1.00000
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