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Mg(MoO3)2

Alexandria ALEX

Alex-ID: agm005707683 · Space group: C2/m (#12)

Basic Information

Formula
Mg(MoO3)2
Alex-ID
agm005707683
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.99
ų
Cell a
3.8631
Å
Cell b
5.5850
Å
Cell c
6.9404
Å
α angle
77.96
°
β angle
90.00
°
γ angle
110.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(MoO3)2
Mg
1.00 · 11.1%
Mo
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-2.2240
eV/atom
Corrected total energy
-73.0217
eV
Raw total energy
-61.7460
eV

Electronic Structure

Indirect band gap
1.7165
eV
Direct band gap
1.9789
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_999_spg12

Decomposition

MgMoO4 MoO2

Computed at

2023-07-09 02:18:00.537451

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: agm005707683).

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 agm005707683
data_agm005707683
_cell_length_a     3.86307
_cell_length_b     5.58500
_cell_length_c     6.94036
_cell_angle_alpha  77.96422
_cell_angle_beta   90.00000
_cell_angle_gamma  110.23332
_cell_volume       136.98646
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.23584 0.47167 0.81498 1.00000
  Mo2 Mo 0.76416 0.52833 0.18502 1.00000
  O1 O 0.08697 0.17394 0.73590 1.00000
  O2 O 0.23499 0.46997 0.11736 1.00000
  O3 O 0.76501 0.53003 0.88264 1.00000
  O4 O 0.38493 0.76987 0.61597 1.00000
  O5 O 0.61507 0.23013 0.38403 1.00000
  O6 O 0.91303 0.82606 0.26410 1.00000
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