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Mn2Cr2Ru3

Alexandria ALEX

Alex-ID: agm010010956 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr2Ru3
Alex-ID
agm010010956
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.02
ų
Cell a
4.6021
Å
Cell b
4.6021
Å
Cell c
5.8168
Å
α angle
82.75
°
β angle
82.75
°
γ angle
47.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr2Ru3
Mn
2.00 · 28.6%
Cr
2.00 · 28.6%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-64.5820
eV
Raw total energy
-64.5820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.2037
Total magnetisation
1.5797
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

MnCr15 Mn MnRu3

Computed at

2024-03-25 00:03:21.067339

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: agm010010956).

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 agm010010956
data_agm010010956
_cell_length_a     4.60210
_cell_length_b     4.60210
_cell_length_c     5.81679
_cell_angle_alpha  82.74610
_cell_angle_beta   82.74610
_cell_angle_gamma  47.54368
_cell_volume       90.02350
_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 0.57038 0.57038 0.28748 1.00000
  Mn2 Mn 0.42962 0.42962 0.71252 1.00000
  Cr1 Cr 0.85956 0.85956 0.42752 1.00000
  Cr2 Cr 0.14044 0.14044 0.57248 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.71742 0.71742 0.84031 1.00000
  Ru3 Ru 0.28258 0.28258 0.15969 1.00000
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