Navigation

HEAS Data Platform · Materials Science Database

Mn4Ru7

Alexandria ALEX

Alex-ID: agm007764802 · Space group: C2/m (#12)

Basic Information

Formula
Mn4Ru7
Alex-ID
agm007764802
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.87
ų
Cell a
7.4626
Å
Cell b
7.4626
Å
Cell c
4.8742
Å
α angle
92.68
°
β angle
92.68
°
γ angle
32.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Ru7
Mn
4.00 · 36.4%
Ru
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
0.1848
eV/atom
Corrected total energy
-99.5758
eV
Raw total energy
-99.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.5633
Total magnetisation
6.8770
μB

Additional Information

Prototype ID

A4B7_59_spg12

Decomposition

MnRu3 Mn

Computed at

2024-03-07 02:25:31.854136

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: agm007764802).

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 agm007764802
data_agm007764802
_cell_length_a     7.46262
_cell_length_b     7.46262
_cell_length_c     4.87423
_cell_angle_alpha  92.68093
_cell_angle_beta   92.68093
_cell_angle_gamma  32.80027
_cell_volume       146.87248
_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 0.91866 0.91866 0.43259 1.00000
  Mn2 Mn 0.82741 0.82741 0.85853 1.00000
  Mn3 Mn 0.17259 0.17259 0.14147 1.00000
  Mn4 Mn 0.08134 0.08134 0.56741 1.00000
  Ru1 Ru 0.35837 0.35837 0.18278 1.00000
  Ru2 Ru 0.25117 0.25117 0.67128 1.00000
  Ru3 Ru 0.74883 0.74883 0.32872 1.00000
  Ru4 Ru 0.64163 0.64163 0.81722 1.00000
  Ru5 Ru 0.56150 0.56150 0.29172 1.00000
  Ru6 Ru 0.00000 0.00000 0.00000 1.00000
  Ru7 Ru 0.43850 0.43850 0.70828 1.00000
Get direct link