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Mn2Cr7Ru2

Alexandria ALEX

Alex-ID: agm008367404 · Space group: Imm2 (#44)

Basic Information

Formula
Mn2Cr7Ru2
Alex-ID
agm008367404
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
133.59
ų
Cell a
7.1988
Å
Cell b
7.1988
Å
Cell c
7.1988
Å
α angle
157.28
°
β angle
110.57
°
γ angle
74.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr7Ru2
Mn
2.00 · 18.2%
Cr
7.00 · 63.6%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
0.1518
eV/atom
Corrected total energy
-102.5846
eV
Raw total energy
-102.5845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
12.1633
Total magnetisation
0.0136
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

MnCr15 Mn MnRu3

Computed at

2024-10-15 11:01:31.741355

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: agm008367404).

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 agm008367404
data_agm008367404
_cell_length_a     7.19883
_cell_length_b     7.19883
_cell_length_c     7.19883
_cell_angle_alpha  157.27848
_cell_angle_beta   110.57371
_cell_angle_gamma  74.10918
_cell_volume       133.59404
_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 0.62058 0.00000 0.62058 1.00000
  Mn2 Mn 0.38142 0.50000 0.88142 1.00000
  Cr1 Cr 0.02841 0.16660 0.86181 1.00000
  Cr2 Cr 0.54851 0.16554 0.38297 1.00000
  Cr3 Cr 0.86710 0.50000 0.36710 1.00000
  Cr4 Cr 0.44415 0.32167 0.12247 1.00000
  Cr5 Cr 0.80080 0.67833 0.12247 1.00000
  Cr6 Cr 0.69521 0.83340 0.86181 1.00000
  Cr7 Cr 0.21743 0.83446 0.38297 1.00000
  Ru1 Ru 0.99932 0.37418 0.62514 1.00000
  Ru2 Ru 0.25096 0.62582 0.62514 1.00000
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