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MoHOs

Alexandria ALEX

Alex-ID: agm005693857 · Space group: P2 (#3)

Basic Information

Formula
MoHOs
Alex-ID
agm005693857
Elements
3
Sites
6
Space group
P2 (#3)
Crystal system
monoclinic
Volume
66.96
ų
Cell a
4.0665
Å
Cell b
4.0440
Å
Cell c
4.0719
Å
α angle
90.17
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoHOs
Mo
2.00 · 33.3%
H
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2657
eV/atom
Formation energy
0.2038
eV/atom
Corrected total energy
-49.3785
eV
Raw total energy
-49.3785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
2.5576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9811_spg67

Decomposition

Mo2H3 MoOs7 MoH

Computed at

2023-06-17 15:20:09.809889

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: agm005693857).

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 agm005693857
data_agm005693857
_cell_length_a     4.06651
_cell_length_b     4.04404
_cell_length_c     4.07189
_cell_angle_alpha  90.17072
_cell_angle_beta   90.01216
_cell_angle_gamma  89.99058
_cell_volume       66.96235
_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 0.38885 0.66357 0.15814 1.00000
  Mo2 Mo 0.38907 0.17845 0.65007 1.00000
  H1 H 0.65843 0.42126 0.90406 1.00000
  H2 H 0.12121 0.92112 0.40419 1.00000
  Os1 Os 0.90867 0.66038 0.65738 1.00000
  Os2 Os 0.90858 0.18147 0.15038 1.00000
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