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MoO3

Alexandria ALEX

Alex-ID: agm005493933 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MoO3
Alex-ID
agm005493933
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
121.93
ų
Cell a
3.5330
Å
Cell b
3.5330
Å
Cell c
11.2795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoO3
Mo
2.00 · 25.0%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.9614
eV/atom
Formation energy
-1.0524
eV/atom
Corrected total energy
-59.8307
eV
Raw total energy
-48.5550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
4.1176
Total magnetisation
1.7269
μB

Additional Information

Prototype ID

AB3_1398_spg194

Decomposition

MoO3

Computed at

2023-03-19 02:55:03.004003

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: agm005493933).

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 agm005493933
data_agm005493933
_cell_length_a     3.53298
_cell_length_b     3.53298
_cell_length_c     11.27945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.92765
_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 0.66667 0.33333 0.75000 1.00000
  Mo2 Mo 0.33333 0.66667 0.25000 1.00000
  O1 O 0.33333 0.66667 0.40805 1.00000
  O2 O 0.66667 0.33333 0.90805 1.00000
  O3 O 0.66667 0.33333 0.59195 1.00000
  O4 O 0.33333 0.66667 0.09195 1.00000
  O5 O 0.00000 0.00000 0.25000 1.00000
  O6 O 0.00000 0.00000 0.75000 1.00000
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