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Mn2AlOs3

Alexandria ALEX

Alex-ID: agm037402452 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2AlOs3
Alex-ID
agm037402452
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
81.15
ų
Cell a
6.7098
Å
Cell b
6.7098
Å
Cell c
3.0016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlOs3
Mn
2.00 · 33.3%
Al
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-56.3816
eV
Raw total energy
-56.3816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
4.8216
Total magnetisation
5.1880
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

MnAlOs2 MnOs

Computed at

2025-04-13 15:00:20

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: agm037402452).

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 agm037402452
data_agm037402452
_cell_length_a     6.70976
_cell_length_b     6.70976
_cell_length_c     3.00163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09121
_cell_volume       81.15497
_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 0.16573 0.83427 0.00000 1.00000
  Mn2 Mn 0.83427 0.16573 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.66978 0.33022 0.50000 1.00000
  Os3 Os 0.33022 0.66978 0.50000 1.00000
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