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Mn6Co5Os

Alexandria ALEX

Alex-ID: agm006115069 · Space group: Immm (#71)

Basic Information

Formula
Mn6Co5Os
Alex-ID
agm006115069
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.88
ų
Cell a
4.0755
Å
Cell b
7.0593
Å
Cell c
7.0593
Å
α angle
119.88
°
β angle
106.79
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Co5Os
Os
1.00 · 8.3%
Mn
6.00 · 50.0%
Co
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-101.6722
eV
Raw total energy
-101.6722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.7887
Total magnetisation
23.0406
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Mn3Co2 Mn24Os5 Co

Computed at

2023-09-01 07:53:21.868638

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: agm006115069).

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 agm006115069
data_agm006115069
_cell_length_a     4.07548
_cell_length_b     7.05928
_cell_length_c     7.05928
_cell_angle_alpha  119.88125
_cell_angle_beta   106.78641
_cell_angle_gamma  106.78642
_cell_volume       143.87786
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25408 0.08471 0.42351 1.00000
  Mn2 Mn 0.74592 0.57649 0.91529 1.00000
  Mn3 Mn 0.75916 0.25914 0.25914 1.00000
  Mn4 Mn 0.24084 0.74086 0.74086 1.00000
  Mn5 Mn 0.25408 0.42351 0.08471 1.00000
  Mn6 Mn 0.74592 0.91529 0.57649 1.00000
  Co1 Co 0.50000 0.16465 0.83535 1.00000
  Co2 Co 0.00000 0.33227 0.66773 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 1.00000 0.66773 0.33227 1.00000
  Co5 Co 0.50000 0.83535 0.16465 1.00000
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