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Mo2Os4Ru3

Alexandria ALEX

Alex-ID: agm005649073 · Space group: P-1 (#2)

Basic Information

Formula
Mo2Os4Ru3
Alex-ID
agm005649073
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.07
ų
Cell a
9.3972
Å
Cell b
4.8744
Å
Cell c
7.1834
Å
α angle
109.07
°
β angle
115.24
°
γ angle
93.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Os4Ru3
Mo
4.00 · 22.2%
Os
8.00 · 44.4%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3317
eV/atom
Formation energy
0.2824
eV/atom
Corrected total energy
-183.7345
eV
Raw total energy
-183.7345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
14.5837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1143_spg2

Decomposition

MoOs2Ru5 MoOs3 MoRu3

Computed at

2023-06-27 14:11:30.900831

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: agm005649073).

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 agm005649073
data_agm005649073
_cell_length_a     9.39721
_cell_length_b     4.87436
_cell_length_c     7.18344
_cell_angle_alpha  109.06572
_cell_angle_beta   115.24138
_cell_angle_gamma  93.05231
_cell_volume       274.06961
_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 0.56180 0.56735 0.37117 1.00000
  Mo2 Mo 0.00923 0.27627 0.64401 1.00000
  Mo3 Mo 0.43820 0.43265 0.62883 1.00000
  Mo4 Mo 0.99077 0.72373 0.35599 1.00000
  Os1 Os 0.52882 0.77873 0.06739 1.00000
  Os2 Os 0.05429 0.77117 0.03254 1.00000
  Os3 Os 0.47118 0.22127 0.93261 1.00000
  Os4 Os 0.94571 0.22883 0.96746 1.00000
  Os5 Os 0.86888 0.73504 0.62547 1.00000
  Os6 Os 0.70426 0.17183 0.53617 1.00000
  Os7 Os 0.13112 0.26496 0.37453 1.00000
  Os8 Os 0.29574 0.82817 0.46383 1.00000
  Ru1 Ru 0.21936 0.80014 0.79099 1.00000
  Ru2 Ru 0.36706 0.05156 0.23282 1.00000
  Ru3 Ru 0.78064 0.19986 0.20901 1.00000
  Ru4 Ru 0.63294 0.94844 0.76718 1.00000
  Ru5 Ru 0.74665 0.57135 0.95597 1.00000
  Ru6 Ru 0.25335 0.42865 0.04403 1.00000
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