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Mg(MoO2)4

Alexandria ALEX

Alex-ID: agm005242544 · Space group: P1 (#1)

Basic Information

Formula
Mg(MoO2)4
Alex-ID
agm005242544
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.37
ų
Cell a
3.2115
Å
Cell b
7.7373
Å
Cell c
7.8421
Å
α angle
97.27
°
β angle
101.53
°
γ angle
101.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(MoO2)4
Mg
1.00 · 7.7%
Mo
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-2.0698
eV/atom
Corrected total energy
-111.4924
eV
Raw total energy
-91.7501
eV

Electronic Structure

Indirect band gap
0.5335
eV
Direct band gap
0.6398
eV
DOS at Fermi level
-0.1440
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB4C8_7_spg8

Decomposition

MoO2 Mo MgO

Computed at

2023-05-06 14:18:16.496758

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: agm005242544).

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 agm005242544
data_agm005242544
_cell_length_a     3.21145
_cell_length_b     7.73734
_cell_length_c     7.84215
_cell_angle_alpha  97.26779
_cell_angle_beta   101.52830
_cell_angle_gamma  101.37347
_cell_volume       184.36867
_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 0.47050 0.78887 0.15112 1.00000
  Mo1 Mo 0.80986 0.42977 0.16557 1.00000
  Mo2 Mo 0.67279 0.79205 0.51888 1.00000
  Mo3 Mo 0.31927 0.16644 0.47296 1.00000
  Mo4 Mo 0.16392 0.51536 0.80885 1.00000
  O1 O 0.53775 0.40940 0.65406 1.00000
  O2 O 0.78597 0.24683 0.31820 1.00000
  O3 O 0.20586 0.72970 0.65926 1.00000
  O4 O 0.46550 0.58594 0.30181 1.00000
  O5 O 0.16898 0.33912 0.00694 1.00000
  O6 O 0.11557 0.88529 0.33073 1.00000
  O7 O 0.82713 0.65072 0.00483 1.00000
  O8 O 0.82570 0.05172 0.59744 1.00000
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