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Mn6Ru

Alexandria ALEX

Alex-ID: agm010128845 · Space group: C2/m (#12)

Basic Information

Formula
Mn6Ru
Alex-ID
agm010128845
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.89
ų
Cell a
4.8082
Å
Cell b
4.8082
Å
Cell c
6.5332
Å
α angle
80.95
°
β angle
80.95
°
γ angle
31.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Ru
Mn
6.00 · 85.7%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
0.1028
eV/atom
Corrected total energy
-63.5739
eV
Raw total energy
-63.5739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
10.0186
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6_139_spg12

Decomposition

MnRu3 Mn

Computed at

2024-03-07 02:49:21.736345

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: agm010128845).

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 agm010128845
data_agm010128845
_cell_length_a     4.80816
_cell_length_b     4.80816
_cell_length_c     6.53317
_cell_angle_alpha  80.94674
_cell_angle_beta   80.94674
_cell_angle_gamma  31.96902
_cell_volume       78.88937
_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 0.34546 0.34546 0.39731 1.00000
  Mn2 Mn 0.24764 0.24764 0.85705 1.00000
  Mn3 Mn 0.06161 0.06161 0.32734 1.00000
  Mn4 Mn 0.93839 0.93839 0.67266 1.00000
  Mn5 Mn 0.75236 0.75236 0.14295 1.00000
  Mn6 Mn 0.65454 0.65454 0.60269 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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