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Mo3H2Ru5

Alexandria ALEX

Alex-ID: agm005609396 · Space group: Ibam (#72)

Basic Information

Formula
Mo3H2Ru5
Alex-ID
agm005609396
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
242.34
ų
Cell a
5.5506
Å
Cell b
7.3550
Å
Cell c
7.3550
Å
α angle
64.38
°
β angle
67.83
°
γ angle
67.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3H2Ru5
Mo
6.00 · 30.0%
H
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-170.5507
eV
Raw total energy
-170.5507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
14.5184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_120_spg72

Decomposition

MoHRu MoRu3

Computed at

2023-06-24 12:41:04.719375

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: agm005609396).

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 agm005609396
data_agm005609396
_cell_length_a     5.55062
_cell_length_b     7.35498
_cell_length_c     7.35498
_cell_angle_alpha  64.37954
_cell_angle_beta   67.83112
_cell_angle_gamma  67.83113
_cell_volume       242.34026
_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 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.00000 0.00000 1.00000
  Mo3 Mo 0.37128 0.39184 0.86560 1.00000
  Mo4 Mo 0.62872 0.60816 0.13440 1.00000
  Mo5 Mo 0.87128 0.86560 0.39184 1.00000
  Mo6 Mo 0.12872 0.13440 0.60816 1.00000
  H1 H 0.13160 0.86818 0.86861 1.00000
  H2 H 0.86840 0.13182 0.13139 1.00000
  H3 H 0.63160 0.86861 0.86818 1.00000
  H4 H 0.36840 0.13139 0.13182 1.00000
  Ru1 Ru 0.25000 0.50000 0.50000 1.00000
  Ru2 Ru 0.75000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50361 0.74639 0.74639 1.00000
  Ru4 Ru 0.99639 0.25361 0.25361 1.00000
  Ru5 Ru 0.49639 0.25361 0.25361 1.00000
  Ru6 Ru 0.00361 0.74639 0.74639 1.00000
  Ru7 Ru 0.12280 0.62159 0.13280 1.00000
  Ru8 Ru 0.87720 0.37841 0.86720 1.00000
  Ru9 Ru 0.62280 0.13280 0.62159 1.00000
  Ru10 Ru 0.37720 0.86720 0.37841 1.00000
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