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Mn2Ru

Alexandria ALEX

Alex-ID: agm003198150 · Space group: Cm (#8)

Basic Information

Formula
Mn2Ru
Alex-ID
agm003198150
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.40
ų
Cell a
2.6195
Å
Cell b
4.9009
Å
Cell c
6.1130
Å
α angle
76.58
°
β angle
90.00
°
γ angle
105.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ru
Mn
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-54.9317
eV
Raw total energy
-54.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.5929
Total magnetisation
0.2265
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

MnRu3 Mn

Computed at

2021-12-03 03:28:09.199011

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: agm003198150).

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 agm003198150
data_agm003198150
_cell_length_a     2.61954
_cell_length_b     4.90090
_cell_length_c     6.11296
_cell_angle_alpha  76.57803
_cell_angle_beta   90.00000
_cell_angle_gamma  105.50076
_cell_volume       73.39744
_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 0.99971 0.99941 0.99561 1.00000
  Mn2 Mn 0.39304 0.78608 0.72714 1.00000
  Mn3 Mn 0.67216 0.34431 0.66461 1.00000
  Mn4 Mn 0.32912 0.65825 0.33315 1.00000
  Ru1 Ru 0.05023 0.10046 0.39712 1.00000
  Ru2 Ru 0.72241 0.44483 0.04903 1.00000
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