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Mn4Cr7Ru

Alexandria ALEX

Alex-ID: agm064014387 · Space group: Cm (#8)

Basic Information

Formula
Mn4Cr7Ru
Alex-ID
agm064014387
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.59
ų
Cell a
7.6385
Å
Cell b
7.6385
Å
Cell c
7.5772
Å
α angle
73.17
°
β angle
73.17
°
γ angle
20.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cr7Ru
Mn
4.00 · 33.3%
Cr
7.00 · 58.3%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.4018
eV/atom
Formation energy
0.3913
eV/atom
Corrected total energy
-108.6227
eV
Raw total energy
-108.6227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.3785
Total magnetisation
1.8390
μB

Additional Information

Prototype ID

AB4C7_63_spg8

Decomposition

MnCr15 Mn MnRu3

Computed at

2024-10-22 09:10:11.979035

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: agm064014387).

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 agm064014387
data_agm064014387
_cell_length_a     7.63852
_cell_length_b     7.63852
_cell_length_c     7.57718
_cell_angle_alpha  73.17460
_cell_angle_beta   73.17460
_cell_angle_gamma  20.44412
_cell_volume       147.59409
_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 0.26958 0.26958 0.89200 1.00000
  Mn2 Mn 0.71554 0.71554 0.17050 1.00000
  Mn3 Mn 0.99059 0.99059 0.98672 1.00000
  Mn4 Mn 0.90372 0.90372 0.35517 1.00000
  Cr1 Cr 0.24231 0.24231 0.39149 1.00000
  Cr2 Cr 0.76909 0.76909 0.62528 1.00000
  Cr3 Cr 0.62948 0.62948 0.91658 1.00000
  Cr4 Cr 0.36628 0.36628 0.08146 1.00000
  Cr5 Cr 0.91075 0.91075 0.73413 1.00000
  Cr6 Cr 0.08036 0.08036 0.21323 1.00000
  Cr7 Cr 0.51440 0.51440 0.47941 1.00000
  Ru1 Ru 0.10806 0.10806 0.65404 1.00000
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