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Mn2Os3

Alexandria ALEX

Alex-ID: agm005507989 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn2Os3
Alex-ID
agm005507989
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
133.32
ų
Cell a
7.7735
Å
Cell b
6.7486
Å
Cell c
5.0779
Å
α angle
80.85
°
β angle
58.99
°
γ angle
40.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Os3
Mn
4.00 · 40.0%
Os
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
0.1420
eV/atom
Corrected total energy
-102.6370
eV
Raw total energy
-102.6370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
9.6603
Total magnetisation
4.0455
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

MnOs3 MnOs

Computed at

2023-03-20 07:35:30.978837

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: agm005507989).

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 agm005507989
data_agm005507989
_cell_length_a     7.77350
_cell_length_b     6.74860
_cell_length_c     5.07791
_cell_angle_alpha  80.84780
_cell_angle_beta   58.99275
_cell_angle_gamma  40.15945
_cell_volume       133.32325
_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 0.89754 0.19711 0.54320 1.00000
  Mn2 Mn 0.36215 0.54320 0.19711 1.00000
  Mn3 Mn 0.05289 0.35246 0.88785 1.00000
  Mn4 Mn 0.70680 0.88785 0.35246 1.00000
  Os1 Os 0.45761 0.74115 0.43886 1.00000
  Os2 Os 0.36238 0.43886 0.74115 1.00000
  Os3 Os 0.50885 0.79239 0.88762 1.00000
  Os4 Os 0.81114 0.88762 0.79239 1.00000
  Os5 Os 0.92032 0.07968 0.07968 1.00000
  Os6 Os 0.17032 0.32968 0.32968 1.00000
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