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Mo2O5

Alexandria ALEX

Alex-ID: agm005234239 · Space group: Cmcm (#63)

Basic Information

Formula
Mo2O5
Alex-ID
agm005234239
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
290.25
ų
Cell a
6.5921
Å
Cell b
6.5921
Å
Cell c
11.6792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2O5
Mo
4.00 · 28.6%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-1.9641
eV/atom
Corrected total energy
-120.4042
eV
Raw total energy
-99.2573
eV

Electronic Structure

Indirect band gap
1.5046
eV
Direct band gap
1.5046
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B5_61_spg63

Decomposition

MoO3 MoO2

Computed at

2023-05-06 20:57:09.854931

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: agm005234239).

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 agm005234239
data_agm005234239
_cell_length_a     6.59211
_cell_length_b     6.59211
_cell_length_c     11.67919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.11823
_cell_volume       290.24832
_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 0.69934 0.30066 0.59685 1.00000
  Mo2 Mo 0.30066 0.69934 0.40315 1.00000
  Mo3 Mo 0.30066 0.69934 0.09685 1.00000
  Mo4 Mo 0.69934 0.30066 0.90315 1.00000
  O1 O 0.76025 0.23975 0.75000 1.00000
  O2 O 0.56445 0.43555 0.60135 1.00000
  O3 O 0.23942 0.76058 0.56806 1.00000
  O4 O 0.76058 0.23942 0.43194 1.00000
  O5 O 0.43555 0.56445 0.39865 1.00000
  O6 O 0.23975 0.76025 0.25000 1.00000
  O7 O 0.43555 0.56445 0.10135 1.00000
  O8 O 0.56445 0.43555 0.89865 1.00000
  O9 O 0.76058 0.23942 0.06806 1.00000
  O10 O 0.23942 0.76058 0.93194 1.00000
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