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Mn6CoRu

Alexandria ALEX

Alex-ID: agm005757693 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mn6CoRu
Alex-ID
agm005757693
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
94.59
ų
Cell a
3.6388
Å
Cell b
5.0988
Å
Cell c
5.0988
Å
α angle
90.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6CoRu
Mn
6.00 · 75.0%
Co
1.00 · 12.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-71.4322
eV
Raw total energy
-71.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.8913
Total magnetisation
2.8611
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

Mn5Co Mn MnRu3

Computed at

2023-07-24 23:41:45.174881

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: agm005757693).

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 agm005757693
data_agm005757693
_cell_length_a     3.63877
_cell_length_b     5.09879
_cell_length_c     5.09878
_cell_angle_alpha  90.65670
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.59308
_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 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.24271 0.24271 1.00000
  Mn4 Mn 0.00000 0.75729 0.75729 1.00000
  Mn5 Mn 0.00000 0.75779 0.24221 1.00000
  Mn6 Mn 0.00000 0.24221 0.75779 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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