Navigation

HEAS Data Platform · Materials Science Database

Mo2Ru

Alexandria ALEX

Alex-ID: agm005482200 · Space group: C2/m (#12)

Basic Information

Formula
Mo2Ru
Alex-ID
agm005482200
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.82
ų
Cell a
5.3915
Å
Cell b
5.3915
Å
Cell c
6.5913
Å
α angle
74.85
°
β angle
74.85
°
γ angle
29.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Ru
Mo
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
0.1275
eV/atom
Corrected total energy
-61.1112
eV
Raw total energy
-61.1112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
6.2147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

MoRu3 Mo

Computed at

2023-03-21 14:54:50.198410

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: agm005482200).

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 agm005482200
data_agm005482200
_cell_length_a     5.39148
_cell_length_b     5.39148
_cell_length_c     6.59130
_cell_angle_alpha  74.85364
_cell_angle_beta   74.85364
_cell_angle_gamma  29.85456
_cell_volume       91.82328
_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
  Mo1 Mo 0.18295 0.18295 0.86852 1.00000
  Mo2 Mo 0.81705 0.81705 0.13148 1.00000
  Mo3 Mo 0.13311 0.13311 0.46405 1.00000
  Mo4 Mo 0.86689 0.86689 0.53595 1.00000
  Ru1 Ru 0.52485 0.52485 0.19747 1.00000
  Ru2 Ru 0.47515 0.47515 0.80253 1.00000
Get direct link