Navigation

HEAS Data Platform · Materials Science Database

Mn6Co3Ru

Alexandria ALEX

Alex-ID: agm005980972 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn6Co3Ru
Alex-ID
agm005980972
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.52
ų
Cell a
6.8894
Å
Cell b
6.8894
Å
Cell c
6.8894
Å
α angle
62.78
°
β angle
62.78
°
γ angle
62.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Co3Ru
Mn
12.00 · 60.0%
Co
6.00 · 30.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2945
eV/atom
Formation energy
0.2886
eV/atom
Corrected total energy
-165.5566
eV
Raw total energy
-165.5566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.2519
Total magnetisation
2.3825
μB

Additional Information

Prototype ID

AB3C6_383_spg166

Decomposition

Mn3Co2 Mn3Co MnRu3

Computed at

2023-09-17 20:23:06

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: agm005980972).

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 agm005980972
data_agm005980972
_cell_length_a     6.88936
_cell_length_b     6.88937
_cell_length_c     6.88936
_cell_angle_alpha  62.78046
_cell_angle_beta   62.78046
_cell_angle_gamma  62.78045
_cell_volume       245.51520
_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 0.12271 0.74191 0.74192 1.00000
  Mn2 Mn 0.25808 0.87729 0.25809 1.00000
  Mn3 Mn 0.15492 0.50200 0.50204 1.00000
  Mn4 Mn 0.25809 0.25808 0.87729 1.00000
  Mn5 Mn 0.50200 0.50204 0.15492 1.00000
  Mn6 Mn 0.49796 0.84508 0.49800 1.00000
  Mn7 Mn 0.50204 0.15492 0.50200 1.00000
  Mn8 Mn 0.49800 0.49796 0.84508 1.00000
  Mn9 Mn 0.74191 0.74192 0.12271 1.00000
  Mn10 Mn 0.84508 0.49800 0.49796 1.00000
  Mn11 Mn 0.74192 0.12271 0.74191 1.00000
  Mn12 Mn 0.87729 0.25809 0.25808 1.00000
  Co1 Co 0.14090 0.50113 0.14089 1.00000
  Co2 Co 0.14089 0.14090 0.50113 1.00000
  Co3 Co 0.49887 0.85911 0.85910 1.00000
  Co4 Co 0.50113 0.14089 0.14090 1.00000
  Co5 Co 0.85911 0.85910 0.49887 1.00000
  Co6 Co 0.85910 0.49887 0.85911 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
Get direct link