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MnOs3

Alexandria ALEX

Alex-ID: agm005490027 · Space group: Pm-3n (#223)

Basic Information

Formula
MnOs3
Alex-ID
agm005490027
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
113.57
ų
Cell a
4.8427
Å
Cell b
4.8427
Å
Cell c
4.8427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOs3
Mn
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5233
eV/atom
Formation energy
0.4936
eV/atom
Corrected total energy
-81.7688
eV
Raw total energy
-81.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7035
Total magnetisation
3.8091
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

MnOs3

Computed at

2023-03-19 02:13:03.850347

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: agm005490027).

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 agm005490027
data_agm005490027
_cell_length_a     4.84273
_cell_length_b     4.84273
_cell_length_c     4.84273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.57174
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.25000 0.50000 1.00000
  Os2 Os 0.00000 0.75000 0.50000 1.00000
  Os3 Os 0.25000 0.50000 0.00000 1.00000
  Os4 Os 0.50000 0.00000 0.25000 1.00000
  Os5 Os 0.50000 0.00000 0.75000 1.00000
  Os6 Os 0.75000 0.50000 0.00000 1.00000
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