Navigation

HEAS Data Platform · Materials Science Database

MoRu6(PtW)2

Alexandria ALEX

Alex-ID: agm004577656 · Space group: C2/m (#12)

Basic Information

Formula
MoRu6(PtW)2
Alex-ID
agm004577656
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.62
ų
Cell a
5.7937
Å
Cell b
7.2105
Å
Cell c
7.6739
Å
α angle
138.18
°
β angle
90.00
°
γ angle
113.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoRu6(PtW)2
Mo
1.00 · 9.1%
Ru
6.00 · 54.5%
Pt
2.00 · 18.2%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3745
eV/atom
Formation energy
0.2328
eV/atom
Corrected total energy
-102.0078
eV
Raw total energy
-102.0078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
11.4830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_250_spg12

Decomposition

MoPt2 Ru3W

Computed at

2022-06-27 08:22:09.143263

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: agm004577656).

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 agm004577656
data_agm004577656
_cell_length_a     5.79373
_cell_length_b     7.21054
_cell_length_c     7.67390
_cell_angle_alpha  138.17628
_cell_angle_beta   90.00000
_cell_angle_gamma  113.68791
_cell_volume       170.62482
_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 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.43545 0.87089 0.74143 1.00000
  Ru2 Ru 0.39976 0.37623 0.18343 1.00000
  Ru3 Ru 0.02353 0.62377 0.81657 1.00000
  Ru4 Ru 0.60024 0.62377 0.81657 1.00000
  Ru5 Ru 0.97647 0.37623 0.18343 1.00000
  Ru6 Ru 0.56455 0.12911 0.25857 1.00000
  Pt1 Pt 0.91070 0.82140 0.64524 1.00000
  Pt2 Pt 0.08930 0.17860 0.35476 1.00000
  W1 W 0.80203 0.60406 0.13012 1.00000
  W2 W 0.19797 0.39594 0.86988 1.00000
Get direct link