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MgMo3O8

Alexandria ALEX

Alex-ID: agm005288034 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
MgMo3O8
Alex-ID
agm005288034
Elements
3
Sites
24
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
326.62
ų
Cell a
6.2791
Å
Cell b
6.2791
Å
Cell c
9.7708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMo3O8
Mg
2.00 · 8.3%
Mo
6.00 · 25.0%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.2449
eV/atom
Formation energy
-2.0729
eV/atom
Corrected total energy
-197.2573
eV
Raw total energy
-164.8346
eV

Electronic Structure

Indirect band gap
0.7584
eV
Direct band gap
0.9772
eV
DOS at Fermi level
-0.1404
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C8_159_spg36

Decomposition

MgMoO4 MoO2

Computed at

2023-05-10 02:21:53.750813

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: agm005288034).

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 agm005288034
data_agm005288034
_cell_length_a     6.27906
_cell_length_b     6.27906
_cell_length_c     9.77084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.02106
_cell_volume       326.61975
_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 0.33981 0.66019 0.57335 1.00000
  Mg2 Mg 0.66019 0.33981 0.07335 1.00000
  Mo1 Mo 0.16197 0.83803 0.25955 1.00000
  Mo2 Mo 0.67806 0.85118 0.24279 1.00000
  Mo3 Mo 0.14882 0.32194 0.24279 1.00000
  Mo4 Mo 0.83803 0.16197 0.75955 1.00000
  Mo5 Mo 0.32194 0.14882 0.74279 1.00000
  Mo6 Mo 0.85118 0.67806 0.74279 1.00000
  O1 O 0.00701 0.99299 0.13070 1.00000
  O2 O 0.99299 0.00701 0.63070 1.00000
  O3 O 0.33024 0.66976 0.36441 1.00000
  O4 O 0.66976 0.33024 0.86441 1.00000
  O5 O 0.48718 0.51282 0.14842 1.00000
  O6 O 0.01055 0.50140 0.14615 1.00000
  O7 O 0.49860 0.98945 0.14615 1.00000
  O8 O 0.51282 0.48718 0.64842 1.00000
  O9 O 0.98945 0.49860 0.64615 1.00000
  O10 O 0.50140 0.01055 0.64615 1.00000
  O11 O 0.14237 0.85763 0.86483 1.00000
  O12 O 0.68802 0.84787 0.84369 1.00000
  O13 O 0.15213 0.31198 0.84369 1.00000
  O14 O 0.85763 0.14237 0.36483 1.00000
  O15 O 0.31198 0.15213 0.34369 1.00000
  O16 O 0.84787 0.68802 0.34369 1.00000
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