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Mo2HRu6

Alexandria ALEX

Alex-ID: agm095039725 · Space group: C2 (#5)

Basic Information

Formula
Mo2HRu6
Alex-ID
agm095039725
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
119.22
ų
Cell a
8.2829
Å
Cell b
8.2829
Å
Cell c
3.9093
Å
α angle
76.29
°
β angle
103.71
°
γ angle
152.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2HRu6
Mo
2.00 · 22.2%
H
1.00 · 11.1%
Ru
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-80.1049
eV
Raw total energy
-80.1049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1181_spg71

Decomposition

MoHRu3 MoRu3

Computed at

2025-05-28 06:16:55

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: agm095039725).

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 agm095039725
data_agm095039725
_cell_length_a     8.28288
_cell_length_b     8.28288
_cell_length_c     3.90935
_cell_angle_alpha  76.28583
_cell_angle_beta   103.71417
_cell_angle_gamma  152.71952
_cell_volume       119.21681
_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 0.43839 0.58791 0.16444 1.00000
  Mo2 Mo 0.58791 0.43839 0.83556 1.00000
  H1 H 0.79319 0.79319 0.50000 1.00000
  Ru1 Ru 0.20720 0.83578 0.93198 1.00000
  Ru2 Ru 0.83578 0.20720 0.06802 1.00000
  Ru3 Ru 0.10891 0.97126 0.30425 1.00000
  Ru4 Ru 0.97126 0.10891 0.69575 1.00000
  Ru5 Ru 0.34216 0.71795 0.55889 1.00000
  Ru6 Ru 0.71795 0.34216 0.44111 1.00000
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