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Mo2Os

Alexandria ALEX

Alex-ID: agm005503135 · Space group: P-62m (#189)

Basic Information

Formula
Mo2Os
Alex-ID
agm005503135
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
148.47
ų
Cell a
6.5131
Å
Cell b
6.5131
Å
Cell c
4.0414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Os
Mo
6.00 · 66.7%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4145
eV/atom
Formation energy
0.3898
eV/atom
Corrected total energy
-95.1678
eV
Raw total energy
-95.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Mo2Os

Computed at

2023-03-19 13:54:17.499659

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: agm005503135).

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 agm005503135
data_agm005503135
_cell_length_a     6.51314
_cell_length_b     6.51314
_cell_length_c     4.04135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.47008
_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 0.25427 0.00000 1.00000
  Mo2 Mo 0.00000 0.58862 0.50000 1.00000
  Mo3 Mo 0.25427 0.00000 0.00000 1.00000
  Mo4 Mo 0.74573 0.74573 0.00000 1.00000
  Mo5 Mo 0.58862 0.00000 0.50000 1.00000
  Mo6 Mo 0.41138 0.41138 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.33333 0.66667 0.00000 1.00000
  Os3 Os 0.66667 0.33333 0.00000 1.00000
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