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Mo3Os4

Alexandria ALEX

Alex-ID: agm005485480 · Space group: P6/mmm (#191)

Basic Information

Formula
Mo3Os4
Alex-ID
agm005485480
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
107.54
ų
Cell a
4.9921
Å
Cell b
4.9921
Å
Cell c
4.9828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Os4
Mo
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4464
eV/atom
Formation energy
0.4085
eV/atom
Corrected total energy
-74.5526
eV
Raw total energy
-74.5526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6890
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Mo2Os MoOs3

Computed at

2023-03-17 23:54:33.662471

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: agm005485480).

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 agm005485480
data_agm005485480
_cell_length_a     4.99214
_cell_length_b     4.99214
_cell_length_c     4.98278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.54138
_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 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.25924 1.00000
  Os2 Os 0.00000 0.00000 0.74076 1.00000
  Os3 Os 0.66667 0.33333 0.50000 1.00000
  Os4 Os 0.33333 0.66667 0.50000 1.00000
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