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Mo3H3Ru2

Alexandria ALEX

Alex-ID: agm005572986 · Space group: Cm (#8)

Basic Information

Formula
Mo3H3Ru2
Alex-ID
agm005572986
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.44
ų
Cell a
3.9952
Å
Cell b
4.8615
Å
Cell c
9.7673
Å
α angle
85.98
°
β angle
90.00
°
γ angle
114.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3H3Ru2
Mo
6.00 · 37.5%
H
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2658
eV/atom
Formation energy
0.1573
eV/atom
Corrected total energy
-119.0109
eV
Raw total energy
-119.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
8.8507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_245_spg8

Decomposition

MoH MoHRu

Computed at

2023-06-05 19:14:33.464172

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: agm005572986).

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 agm005572986
data_agm005572986
_cell_length_a     3.99521
_cell_length_b     4.86154
_cell_length_c     9.76735
_cell_angle_alpha  85.97735
_cell_angle_beta   90.00000
_cell_angle_gamma  114.26138
_cell_volume       172.44208
_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 0.64395 0.28791 0.58176 1.00000
  Mo2 Mo 0.74730 0.49460 0.25477 1.00000
  Mo3 Mo 0.95783 0.91566 0.87020 1.00000
  Mo4 Mo 0.25745 0.51490 0.74221 1.00000
  Mo5 Mo 0.03874 0.07747 0.12858 1.00000
  Mo6 Mo 0.07288 0.14576 0.37606 1.00000
  H1 H 0.71606 0.43213 0.77536 1.00000
  H2 H 0.83187 0.66374 0.06445 1.00000
  H3 H 0.83989 0.67977 0.43666 1.00000
  H4 H 0.24014 0.48029 0.21071 1.00000
  H5 H 0.16679 0.33359 0.93528 1.00000
  H6 H 0.17050 0.34100 0.56373 1.00000
  Ru1 Ru 0.64953 0.29907 0.96314 1.00000
  Ru2 Ru 0.94083 0.88167 0.62312 1.00000
  Ru3 Ru 0.35532 0.71065 0.45796 1.00000
  Ru4 Ru 0.35091 0.70182 0.02035 1.00000
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