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Mo(HO2)2

Alexandria ALEX

Alex-ID: agm005233634 · Space group: P1 (#1)

Basic Information

Formula
Mo(HO2)2
Alex-ID
agm005233634
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.50
ų
Cell a
4.3957
Å
Cell b
7.0769
Å
Cell c
5.7115
Å
α angle
121.39
°
β angle
83.04
°
γ angle
92.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(HO2)2
Mo
2.00 · 14.3%
H
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2576
eV/atom
Formation energy
-1.4856
eV/atom
Corrected total energy
-95.0859
eV
Raw total energy
-82.4055
eV

Electronic Structure

Indirect band gap
1.2781
eV
Direct band gap
1.5177
eV
DOS at Fermi level
-0.0006
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C4_1770_spg1

Decomposition

MoO3 H2O

Computed at

2023-05-06 17:16:26.073468

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: agm005233634).

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 agm005233634
data_agm005233634
_cell_length_a     4.39568
_cell_length_b     7.07693
_cell_length_c     5.71150
_cell_angle_alpha  121.39071
_cell_angle_beta   83.03787
_cell_angle_gamma  92.42882
_cell_volume       150.50442
_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 0.25323 0.58030 0.16027 1.00000
  Mo2 Mo 0.06463 0.01549 0.00162 1.00000
  H1 H 0.94027 0.94139 0.53230 1.00000
  H2 H 0.55629 0.21744 0.15628 1.00000
  H3 H 0.36505 0.56340 0.58447 1.00000
  H4 H 0.68778 0.27161 0.69134 1.00000
  O1 O 0.08392 0.84839 0.55801 1.00000
  O2 O 0.00779 0.20369 0.40230 1.00000
  O3 O 0.05748 0.32180 0.01188 1.00000
  O4 O 0.08614 0.75011 0.03570 1.00000
  O5 O 0.56456 0.05694 0.01364 1.00000
  O6 O 0.46873 0.52692 0.40393 1.00000
  O7 O 0.58749 0.51347 0.93499 1.00000
  O8 O 0.74816 0.12835 0.51139 1.00000
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