Navigation

HEAS Data Platform · Materials Science Database

Mn4Os3

Alexandria ALEX

Alex-ID: agm005487422 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Os3
Alex-ID
agm005487422
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.74
ų
Cell a
11.8814
Å
Cell b
11.8814
Å
Cell c
11.8814
Å
α angle
166.55
°
β angle
166.55
°
γ angle
19.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Os3
Mn
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
0.1526
eV/atom
Corrected total energy
-69.2995
eV
Raw total energy
-69.2995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.5318
Total magnetisation
7.5288
μB

Additional Information

Prototype ID

A3B4_126_spg139

Decomposition

Mn24Os5 MnOs

Computed at

2023-03-18 00:58:32.364440

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: agm005487422).

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 agm005487422
data_agm005487422
_cell_length_a     11.88139
_cell_length_b     11.88139
_cell_length_c     11.88139
_cell_angle_alpha  166.54947
_cell_angle_beta   166.54947
_cell_angle_gamma  19.06612
_cell_volume       90.74043
_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 0.86083 0.86083 0.00000 1.00000
  Mn2 Mn 0.57099 0.57099 0.00000 1.00000
  Mn3 Mn 0.42901 0.42901 0.00000 1.00000
  Mn4 Mn 0.13917 0.13917 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.70691 0.70691 0.00000 1.00000
  Os3 Os 0.29309 0.29309 0.00000 1.00000
Get direct link