Navigation

HEAS Data Platform · Materials Science Database

MnMoRu

Alexandria ALEX

Alex-ID: agm016745876 · Space group: Cmcm (#63)

Basic Information

Formula
MnMoRu
Alex-ID
agm016745876
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
85.56
ų
Cell a
6.7749
Å
Cell b
6.7749
Å
Cell c
4.4031
Å
α angle
90.17
°
β angle
90.17
°
γ angle
25.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMoRu
Mn
2.00 · 33.3%
Mo
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-57.7438
eV
Raw total energy
-57.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.5077
Total magnetisation
5.0168
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

MoRu3 Mn2Mo Mo

Computed at

2024-10-15 11:35:54.594715

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: agm016745876).

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 agm016745876
data_agm016745876
_cell_length_a     6.77489
_cell_length_b     6.77489
_cell_length_c     4.40311
_cell_angle_alpha  90.16874
_cell_angle_beta   90.16874
_cell_angle_gamma  25.04550
_cell_volume       85.55583
_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 0.23800 0.23800 0.25015 1.00000
  Mn2 Mn 0.76200 0.76200 0.74985 1.00000
  Mo1 Mo 0.10465 0.10465 0.75120 1.00000
  Mo2 Mo 0.89535 0.89535 0.24880 1.00000
  Ru1 Ru 0.56813 0.56813 0.25134 1.00000
  Ru2 Ru 0.43187 0.43187 0.74866 1.00000
Get direct link