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Mn3CoOs

Alexandria ALEX

Alex-ID: agm005776936 · Space group: R-3m (#166)

Basic Information

Formula
Mn3CoOs
Alex-ID
agm005776936
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
79.88
ų
Cell a
5.0346
Å
Cell b
5.0346
Å
Cell c
4.6574
Å
α angle
57.28
°
β angle
57.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3CoOs
Mn
3.00 · 60.0%
Co
1.00 · 20.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2145
eV/atom
Formation energy
1.1960
eV/atom
Corrected total energy
-39.8823
eV
Raw total energy
-39.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6350
Total magnetisation
9.1506
μB

Additional Information

Prototype ID

ABC3_2808_spg166

Decomposition

Mn24Os5 Co MnOs

Computed at

2023-07-04 17:41:47.765015

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: agm005776936).

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 agm005776936
data_agm005776936
_cell_length_a     5.03457
_cell_length_b     5.03456
_cell_length_c     4.65744
_cell_angle_alpha  57.28259
_cell_angle_beta   57.28242
_cell_angle_gamma  60.00117
_cell_volume       79.88089
_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 0.47500 0.97500 0.57500 1.00000
  Mn2 Mn 0.97500 0.47500 0.57500 1.00000
  Mn3 Mn 0.97500 0.97500 0.57500 1.00000
  Co1 Co 0.97500 0.97500 0.07500 1.00000
  Os1 Os 0.47500 0.47500 0.57500 1.00000
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