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Mn2MoOs2

Alexandria ALEX

Alex-ID: agm005411269 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2MoOs2
Alex-ID
agm005411269
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.95
ų
Cell a
5.6592
Å
Cell b
5.6592
Å
Cell c
5.6592
Å
α angle
140.75
°
β angle
140.75
°
γ angle
56.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2MoOs2
Mn
2.00 · 40.0%
Mo
1.00 · 20.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5027
eV/atom
Formation energy
0.4409
eV/atom
Corrected total energy
-49.4255
eV
Raw total energy
-49.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.7437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

MoOs7 Mn8Mo3Os

Computed at

2023-03-17 17:39:35.907964

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: agm005411269).

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 agm005411269
data_agm005411269
_cell_length_a     5.65916
_cell_length_b     5.65916
_cell_length_c     5.65916
_cell_angle_alpha  140.75447
_cell_angle_beta   140.75447
_cell_angle_gamma  56.70952
_cell_volume       71.95120
_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
  Mn1 Mn 0.59934 0.59934 0.00000 1.00000
  Mn2 Mn 0.40066 0.40066 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
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