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Mo5Os4

Alexandria ALEX

Alex-ID: agm005504833 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo5Os4
Alex-ID
agm005504833
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.85
ų
Cell a
6.2617
Å
Cell b
6.2617
Å
Cell c
6.2617
Å
α angle
95.54
°
β angle
95.54
°
γ angle
143.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5Os4
Mo
5.00 · 55.6%
Os
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
0.1078
eV/atom
Corrected total energy
-98.1039
eV
Raw total energy
-98.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Mo2Os MoOs3

Computed at

2023-03-19 13:56:46.782198

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: agm005504833).

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 agm005504833
data_agm005504833
_cell_length_a     6.26174
_cell_length_b     6.26174
_cell_length_c     6.26174
_cell_angle_alpha  95.54051
_cell_angle_beta   95.54051
_cell_angle_gamma  143.79423
_cell_volume       137.84626
_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 0.00000 1.00000
  Mo2 Mo 0.32706 0.67294 0.00000 1.00000
  Mo3 Mo 0.67294 0.67294 0.34588 1.00000
  Mo4 Mo 0.32706 0.32706 0.65412 1.00000
  Mo5 Mo 0.67294 0.32706 0.00000 1.00000
  Os1 Os 0.34407 0.00000 0.34407 1.00000
  Os2 Os 0.65593 0.00000 0.65593 1.00000
  Os3 Os 0.00000 0.65593 0.65593 1.00000
  Os4 Os 0.00000 0.34407 0.34407 1.00000
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