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Mn5CrRu6

Alexandria ALEX

Alex-ID: agm006136367 · Space group: Cmmm (#65)

Basic Information

Formula
Mn5CrRu6
Alex-ID
agm006136367
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.31
ų
Cell a
4.2376
Å
Cell b
5.9903
Å
Cell c
6.7001
Å
α angle
90.00
°
β angle
108.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5CrRu6
Cr
1.00 · 8.3%
Mn
5.00 · 41.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0448
eV/atom
Corrected total energy
-110.5884
eV
Raw total energy
-110.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.7279
Total magnetisation
17.3467
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

MnCr15 Mn MnRu3

Computed at

2023-08-25 00:45:53.096748

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: agm006136367).

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 agm006136367
data_agm006136367
_cell_length_a     4.23765
_cell_length_b     5.99030
_cell_length_c     6.70008
_cell_angle_alpha  89.99997
_cell_angle_beta   108.47935
_cell_angle_gamma  90.00008
_cell_volume       161.31061
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66582 0.50000 0.33282 1.00000
  Mn2 Mn 0.33379 0.00000 0.66643 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.66621 1.00000 0.33357 1.00000
  Mn5 Mn 0.33418 0.50000 0.66718 1.00000
  Ru1 Ru 0.83488 0.75136 0.66863 1.00000
  Ru2 Ru 0.83488 0.24865 0.66863 1.00000
  Ru3 Ru 0.50000 0.24750 0.00000 1.00000
  Ru4 Ru 0.50000 0.75250 1.00000 1.00000
  Ru5 Ru 0.16512 0.75135 0.33137 1.00000
  Ru6 Ru 0.16512 0.24864 0.33137 1.00000
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