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MnSiOs

Alexandria ALEX

Alex-ID: agm002241971 · Space group: Pnma (#62)

Basic Information

Formula
MnSiOs
Alex-ID
agm002241971
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
154.24
ų
Cell a
4.0155
Å
Cell b
5.0724
Å
Cell c
7.5726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSiOs
Si
4.00 · 33.3%
Mn
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.2607
eV/atom
Corrected total energy
-106.4179
eV
Raw total energy
-106.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.2143
Total magnetisation
9.4360
μB

Additional Information

Prototype ID

ABC_31_spg59

Decomposition

Mn2SiOs Si3Os2 Os

Computed at

2018-07-23 14:10:56

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: agm002241971).

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 agm002241971
data_agm002241971
_cell_length_a     4.01548
_cell_length_b     5.07242
_cell_length_c     7.57264
_cell_angle_alpha  90.00166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.24087
_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
  Si1 Si 0.75000 0.80093 0.10759 1.00000
  Si2 Si 0.25000 0.19906 0.89241 1.00000
  Si3 Si 0.75000 0.30091 0.39240 1.00000
  Si4 Si 0.25000 0.69910 0.60760 1.00000
  Mn1 Mn 0.25000 0.54226 0.26981 1.00000
  Mn2 Mn 0.25000 0.04225 0.23020 1.00000
  Mn3 Mn 0.75000 0.95775 0.76980 1.00000
  Mn4 Mn 0.75000 0.45774 0.73019 1.00000
  Os1 Os 0.25000 0.69632 0.93788 1.00000
  Os2 Os 0.75000 0.80367 0.43787 1.00000
  Os3 Os 0.25000 0.19634 0.56213 1.00000
  Os4 Os 0.75000 0.30368 0.06212 1.00000
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