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MgMoO9

Alexandria ALEX

Alex-ID: agm005239841 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MgMoO9
Alex-ID
agm005239841
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
401.02
ų
Cell a
5.7228
Å
Cell b
6.5023
Å
Cell c
11.0137
Å
α angle
79.23
°
β angle
87.08
°
γ angle
85.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMoO9
Mg
2.00 · 9.1%
Mo
2.00 · 9.1%
O
18.00 · 81.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5080
eV/atom
Corrected total energy
-147.2748
eV
Raw total energy
-127.5716
eV

Electronic Structure

Indirect band gap
0.0246
eV
Direct band gap
0.0353
eV
DOS at Fermi level
5.0991
Total magnetisation
10.0997
μB

Additional Information

Prototype ID

ABC9_52_spg2

Decomposition

MgMoO9

Computed at

2022-12-13 01:15:07.473944

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: agm005239841).

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 agm005239841
data_agm005239841
_cell_length_a     5.72275
_cell_length_b     6.50230
_cell_length_c     11.01371
_cell_angle_alpha  79.22975
_cell_angle_beta   87.07855
_cell_angle_gamma  85.34413
_cell_volume       401.01562
_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 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.01190 0.22654 0.68007 1.00000
  Mo2 Mo 0.98810 0.77346 0.31993 1.00000
  O1 O 0.98387 0.19580 0.85136 1.00000
  O2 O 0.01613 0.80420 0.14864 1.00000
  O3 O 0.24607 0.39002 0.62109 1.00000
  O4 O 0.75393 0.60998 0.37891 1.00000
  O5 O 0.07592 0.97838 0.64474 1.00000
  O6 O 0.92408 0.02162 0.35526 1.00000
  O7 O 0.59810 0.79074 0.71877 1.00000
  O8 O 0.40190 0.20926 0.28123 1.00000
  O9 O 0.11869 0.72570 0.88919 1.00000
  O10 O 0.88131 0.27430 0.11081 1.00000
  O11 O 0.41266 0.06054 0.00884 1.00000
  O12 O 0.58734 0.93946 0.99116 1.00000
  O13 O 0.74044 0.33916 0.61269 1.00000
  O14 O 0.25956 0.66084 0.38731 1.00000
  O15 O 0.56632 0.79923 0.60824 1.00000
  O16 O 0.43368 0.20077 0.39176 1.00000
  O17 O 0.75162 0.43472 0.07952 1.00000
  O18 O 0.24838 0.56528 0.92048 1.00000
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