Navigation

HEAS Data Platform · Materials Science Database

MoRu2

Alexandria ALEX

Alex-ID: agm005482213 · Space group: I4/mcm (#140)

Basic Information

Formula
MoRu2
Alex-ID
agm005482213
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
92.73
ų
Cell a
4.9987
Å
Cell b
4.9987
Å
Cell c
4.9987
Å
α angle
103.66
°
β angle
103.66
°
γ angle
121.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoRu2
Mo
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3775
eV/atom
Formation energy
0.3280
eV/atom
Corrected total energy
-56.7976
eV
Raw total energy
-56.7976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.7844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

MoRu3 Mo

Computed at

2023-03-21 15:26:05.816255

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: agm005482213).

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 agm005482213
data_agm005482213
_cell_length_a     4.99867
_cell_length_b     4.99867
_cell_length_c     4.99867
_cell_angle_alpha  103.66140
_cell_angle_beta   103.66140
_cell_angle_gamma  121.84565
_cell_volume       92.72734
_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 0.25000 0.25000 0.00000 1.00000
  Mo2 Mo 0.75000 0.75000 0.00000 1.00000
  Ru1 Ru 0.64233 0.85767 0.50000 1.00000
  Ru2 Ru 0.14233 0.64233 0.78465 1.00000
  Ru3 Ru 0.85767 0.35767 0.21535 1.00000
  Ru4 Ru 0.35767 0.14233 0.50000 1.00000
Get direct link