Navigation

HEAS Data Platform · Materials Science Database

MoRu8

Alexandria ALEX

Alex-ID: agm005504439 · Space group: I4/mmm (#139)

Basic Information

Formula
MoRu8
Alex-ID
agm005504439
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.39
ų
Cell a
6.0772
Å
Cell b
6.0772
Å
Cell c
6.0772
Å
α angle
95.70
°
β angle
95.70
°
γ angle
143.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoRu8
Mo
1.00 · 11.1%
Ru
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
0.0885
eV/atom
Corrected total energy
-84.2418
eV
Raw total energy
-84.2418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
11.7622
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

MoRu3 Ru

Computed at

2023-03-19 13:59:42.674889

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: agm005504439).

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 agm005504439
data_agm005504439
_cell_length_a     6.07717
_cell_length_b     6.07717
_cell_length_c     6.07717
_cell_angle_alpha  95.69723
_cell_angle_beta   95.69723
_cell_angle_gamma  143.26943
_cell_volume       127.39170
_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 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33391 0.00000 0.33391 1.00000
  Ru2 Ru 0.66609 0.00000 0.66609 1.00000
  Ru3 Ru 0.00000 0.66609 0.66609 1.00000
  Ru4 Ru 0.33132 0.66868 0.00000 1.00000
  Ru5 Ru 0.66868 0.66868 0.33736 1.00000
  Ru6 Ru 0.00000 0.33391 0.33391 1.00000
  Ru7 Ru 0.33132 0.33132 0.66264 1.00000
  Ru8 Ru 0.66868 0.33132 0.00000 1.00000
Get direct link