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Cr4MoOs5

Alexandria ALEX

Alex-ID: agm059801034 · Space group: P4/mmm (#123)

Basic Information

Formula
Cr4MoOs5
Alex-ID
agm059801034
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
135.73
ų
Cell a
2.7070
Å
Cell b
2.7070
Å
Cell c
18.5215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4MoOs5
Cr
4.00 · 40.0%
Mo
1.00 · 10.0%
Os
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-104.4134
eV
Raw total energy
-104.4134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
13.0354
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

MoOs3 Cr CrOs3

Computed at

2024-10-22 05:54:17.739188

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: agm059801034).

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 agm059801034
data_agm059801034
_cell_length_a     2.70703
_cell_length_b     2.70703
_cell_length_c     18.52151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.72566
_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 0.50000 0.50000 0.20582 1.00000
  Cr2 Cr 0.50000 0.50000 0.40181 1.00000
  Cr3 Cr 0.50000 0.50000 0.59819 1.00000
  Cr4 Cr 0.50000 0.50000 0.79418 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.11209 1.00000
  Os2 Os 0.00000 0.00000 0.30518 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  Os4 Os 0.00000 0.00000 0.69482 1.00000
  Os5 Os 0.00000 0.00000 0.88791 1.00000
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