Navigation

HEAS Data Platform · Materials Science Database

Mo2Os

Alexandria ALEX

Alex-ID: agm005470197 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mo2Os
Alex-ID
agm005470197
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
95.59
ų
Cell a
12.5003
Å
Cell b
12.5003
Å
Cell c
12.5003
Å
α angle
167.22
°
β angle
167.22
°
γ angle
18.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Os
Mo
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3254
eV/atom
Formation energy
0.3007
eV/atom
Corrected total energy
-63.9796
eV
Raw total energy
-63.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Mo2Os

Computed at

2023-03-21 15:08:28.031946

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: agm005470197).

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 agm005470197
data_agm005470197
_cell_length_a     12.50034
_cell_length_b     12.50034
_cell_length_c     12.50034
_cell_angle_alpha  167.21910
_cell_angle_beta   167.21910
_cell_angle_gamma  18.11280
_cell_volume       95.58590
_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 0.32665 0.82665 0.50000 1.00000
  Mo2 Mo 0.17335 0.67335 0.50000 1.00000
  Mo3 Mo 0.57665 0.57665 0.00000 1.00000
  Mo4 Mo 0.42335 0.42335 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
Get direct link