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Mn6Cr12Ru

Alexandria ALEX

Alex-ID: agm066412922 · Space group: Im-3 (#204)

Basic Information

Formula
Mn6Cr12Ru
Alex-ID
agm066412922
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
229.33
ų
Cell a
6.6787
Å
Cell b
6.6787
Å
Cell c
6.6787
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Cr12Ru
Mn
6.00 · 31.6%
Cr
12.00 · 63.2%
Ru
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
0.2977
eV/atom
Corrected total energy
-174.1176
eV
Raw total energy
-174.1176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_91_spg166

Decomposition

MnCr15 Mn MnRu3

Computed at

2024-08-13 18:53:13.586062

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: agm066412922).

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 agm066412922
data_agm066412922
_cell_length_a     6.67869
_cell_length_b     6.67869
_cell_length_c     6.67869
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       229.32511
_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 0.35317 0.85317 0.50000 1.00000
  Mn2 Mn 0.64683 0.14683 0.50000 1.00000
  Mn3 Mn 0.50000 0.35317 0.85317 1.00000
  Mn4 Mn 0.50000 0.64683 0.14683 1.00000
  Mn5 Mn 0.14683 0.50000 0.64683 1.00000
  Mn6 Mn 0.85317 0.50000 0.35317 1.00000
  Cr1 Cr 0.72961 0.81809 0.54770 1.00000
  Cr2 Cr 0.72961 0.18191 0.91152 1.00000
  Cr3 Cr 0.27039 0.81809 0.08848 1.00000
  Cr4 Cr 0.27039 0.18191 0.45230 1.00000
  Cr5 Cr 0.45230 0.27039 0.18191 1.00000
  Cr6 Cr 0.08848 0.27039 0.81809 1.00000
  Cr7 Cr 0.91152 0.72961 0.18191 1.00000
  Cr8 Cr 0.54770 0.72961 0.81809 1.00000
  Cr9 Cr 0.81809 0.08848 0.27039 1.00000
  Cr10 Cr 0.18191 0.45230 0.27039 1.00000
  Cr11 Cr 0.81809 0.54770 0.72961 1.00000
  Cr12 Cr 0.18191 0.91152 0.72961 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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