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Mo2OsO6

Alexandria ALEX

Alex-ID: agm005648693 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Mo2OsO6
Alex-ID
agm005648693
Elements
3
Sites
27
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
326.19
ų
Cell a
4.4396
Å
Cell b
9.2108
Å
Cell c
9.2108
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2OsO6
Mo
6.00 · 22.2%
Os
3.00 · 11.1%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-1.6871
eV/atom
Corrected total energy
-233.4763
eV
Raw total energy
-199.6490
eV

Electronic Structure

Indirect band gap
0.0869
eV
Direct band gap
0.2253
eV
DOS at Fermi level
2.5084
Total magnetisation
11.9509
μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

OsO2 MoO2

Computed at

2023-07-12 21:55:35.516800

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: agm005648693).

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 agm005648693
data_agm005648693
_cell_length_a     4.43962
_cell_length_b     9.21075
_cell_length_c     9.21075
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.18688
_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
  Mo1 Mo 0.00000 0.00000 0.34738 1.00000
  Mo2 Mo 0.00000 0.65262 0.65262 1.00000
  Mo3 Mo 0.00000 0.34738 1.00000 1.00000
  Mo4 Mo 0.00000 0.00000 0.65262 1.00000
  Mo5 Mo 0.00000 0.34738 0.34738 1.00000
  Mo6 Mo 0.00000 0.65262 0.00000 1.00000
  Os1 Os 0.51387 0.66667 0.33333 1.00000
  Os2 Os 0.48613 0.33333 0.66667 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.26636 0.87855 0.43927 1.00000
  O2 O 0.26636 0.56073 0.12145 1.00000
  O3 O 0.26636 0.56073 0.43927 1.00000
  O4 O 0.73364 0.43927 0.56073 1.00000
  O5 O 0.73364 0.43927 0.87855 1.00000
  O6 O 0.73364 0.12145 0.56073 1.00000
  O7 O 0.75251 0.45696 0.22848 1.00000
  O8 O 0.75251 0.77152 0.54304 1.00000
  O9 O 0.75251 0.77152 0.22848 1.00000
  O10 O 0.78917 0.77842 0.88921 1.00000
  O11 O 0.78917 0.11079 0.22158 1.00000
  O12 O 0.78917 0.11079 0.88921 1.00000
  O13 O 0.21083 0.88921 0.11079 1.00000
  O14 O 0.21083 0.88921 0.77842 1.00000
  O15 O 0.21083 0.22158 0.11079 1.00000
  O16 O 0.24749 0.54304 0.77152 1.00000
  O17 O 0.24749 0.22848 0.45696 1.00000
  O18 O 0.24749 0.22848 0.77152 1.00000
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