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Mo3H2Ru3

Alexandria ALEX

Alex-ID: agm006325135 · Space group: C2/m (#12)

Basic Information

Formula
Mo3H2Ru3
Alex-ID
agm006325135
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.90
ų
Cell a
2.8026
Å
Cell b
4.8794
Å
Cell c
6.9865
Å
α angle
96.82
°
β angle
101.61
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3H2Ru3
Mo
3.00 · 37.5%
H
2.00 · 25.0%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-67.1760
eV
Raw total energy
-67.1760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.0328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

MoHRu Mo MoRu3

Computed at

2024-02-23 23:46:48

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: agm006325135).

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 agm006325135
data_agm006325135
_cell_length_a     2.80257
_cell_length_b     4.87944
_cell_length_c     6.98647
_cell_angle_alpha  96.82473
_cell_angle_beta   101.61275
_cell_angle_gamma  89.93732
_cell_volume       92.89536
_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 0.84160 0.61624 0.68192 1.00000
  Mo2 Mo 0.15840 0.38376 0.31808 1.00000
  Mo3 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75046 0.24686 0.50321 1.00000
  H2 H 0.24954 0.75314 0.49679 1.00000
  Ru1 Ru 0.33415 0.11206 0.66755 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.66585 0.88794 0.33245 1.00000
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