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Mo2HO6

Alexandria ALEX

Alex-ID: agm097638255 · Space group: P1 (#1)

Basic Information

Formula
Mo2HO6
Alex-ID
agm097638255
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.32
ų
Cell a
3.8785
Å
Cell b
3.8773
Å
Cell c
8.0679
Å
α angle
89.64
°
β angle
89.97
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2HO6
Mo
2.00 · 22.2%
H
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-1.8794
eV/atom
Corrected total energy
-71.5657
eV
Raw total energy
-60.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1312
eV
DOS at Fermi level
0.7674
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_6271_spg1

Decomposition

MoO3 H2O MoO2

Computed at

2025-04-07 00:27:11

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: agm097638255).

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 agm097638255
data_agm097638255
_cell_length_a     3.87849
_cell_length_b     3.87731
_cell_length_c     8.06791
_cell_angle_alpha  89.63527
_cell_angle_beta   89.96779
_cell_angle_gamma  90.39178
_cell_volume       121.32061
_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 0.15566 0.86610 0.17360 1.00000
  Mo2 Mo 0.10732 0.90641 0.64925 1.00000
  H1 H 0.28199 0.58718 0.90635 1.00000
  O1 O 0.17979 0.81722 0.91084 1.00000
  O2 O 0.14884 0.87195 0.42767 1.00000
  O3 O 0.64928 0.86494 0.66619 1.00000
  O4 O 0.66042 0.86051 0.17295 1.00000
  O5 O 0.15373 0.36527 0.67485 1.00000
  O6 O 0.16297 0.36043 0.16830 1.00000
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