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Mn3Co2Ru

Alexandria ALEX

Alex-ID: agm017442178 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3Co2Ru
Alex-ID
agm017442178
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
147.36
ų
Cell a
6.4794
Å
Cell b
6.4794
Å
Cell c
5.8507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Co2Ru
Mn
6.00 · 50.0%
Co
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-101.8410
eV
Raw total energy
-101.8410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.2174
Total magnetisation
22.2821
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Mn3Co2 Co MnRu3

Computed at

2025-04-14 03:34:43

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: agm017442178).

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 agm017442178
data_agm017442178
_cell_length_a     6.47942
_cell_length_b     6.47942
_cell_length_c     5.85067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13558
_cell_volume       147.35824
_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 0.83714 0.16286 0.23915 1.00000
  Mn2 Mn 0.50000 0.50000 0.75403 1.00000
  Mn3 Mn 0.16286 0.83714 0.76085 1.00000
  Mn4 Mn 0.83714 0.16286 0.76085 1.00000
  Mn5 Mn 0.16286 0.83714 0.23915 1.00000
  Mn6 Mn 0.50000 0.50000 0.24597 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.33289 0.66711 0.00000 1.00000
  Co4 Co 0.66711 0.33289 0.00000 1.00000
  Ru1 Ru 0.33083 0.66917 0.50000 1.00000
  Ru2 Ru 0.66917 0.33083 0.50000 1.00000
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