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Mg3OsO6

Alexandria ALEX

Alex-ID: agm003570992 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Mg3OsO6
Alex-ID
agm003570992
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
223.86
ų
Cell a
6.0734
Å
Cell b
6.0734
Å
Cell c
6.0734
Å
α angle
91.26
°
β angle
91.26
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3OsO6
Mg
6.00 · 30.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-2.4139
eV/atom
Corrected total energy
-139.8043
eV
Raw total energy
-131.3768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
7.4344
Total magnetisation
4.0090
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Mg(OsO3)2 OsO4 MgO

Computed at

2022-03-31 18:49:21.472647

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: agm003570992).

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 agm003570992
data_agm003570992
_cell_length_a     6.07343
_cell_length_b     6.07343
_cell_length_c     6.07343
_cell_angle_alpha  91.25619
_cell_angle_beta   91.25619
_cell_angle_gamma  91.25619
_cell_volume       223.86369
_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
  Mg1 Mg 0.44034 0.93265 0.74734 1.00000
  Mg2 Mg 0.93265 0.74734 0.44034 1.00000
  Mg3 Mg 0.25266 0.55966 0.06735 1.00000
  Mg4 Mg 0.74734 0.44034 0.93265 1.00000
  Mg5 Mg 0.06735 0.25266 0.55966 1.00000
  Mg6 Mg 0.55966 0.06735 0.25266 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30021 0.92769 0.07728 1.00000
  O2 O 0.07231 0.92272 0.69979 1.00000
  O3 O 0.59462 0.80276 0.45108 1.00000
  O4 O 0.92272 0.69979 0.07231 1.00000
  O5 O 0.45108 0.59462 0.80276 1.00000
  O6 O 0.19724 0.54892 0.40538 1.00000
  O7 O 0.80276 0.45108 0.59462 1.00000
  O8 O 0.54892 0.40538 0.19724 1.00000
  O9 O 0.07728 0.30021 0.92769 1.00000
  O10 O 0.40538 0.19724 0.54892 1.00000
  O11 O 0.92769 0.07728 0.30021 1.00000
  O12 O 0.69979 0.07231 0.92272 1.00000
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