Mg(MoO2)2
Alexandria ALEXAlex-ID: agm005255568 · Space group: Cm (#8)
Basic Information
Formula
Mg(MoO2)2
Alex-ID
agm005255568
Elements
3
Sites
56
Space group
Cm (#8)
Crystal system
monoclinic
Volume
716.41
ų
Cell a
6.2856
Å
Cell b
6.2856
Å
Cell c
20.9237
Å
α angle
81.91
°
β angle
81.91
°
γ angle
61.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mg(MoO2)2
Mg
8.00 · 14.3%
Mo
16.00 · 28.6%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.1781
eV/atom
Formation energy
-2.0862
eV/atom
Corrected total energy
-461.5451
eV
Raw total energy
-382.5759
eV
Electronic Structure
Indirect band gap
0.8413
eV
Direct band gap
0.8413
eV
DOS at Fermi level
-0.1421
Total magnetisation
42.0204
μB
Additional Information
Prototype ID
AB2C4_837_spg8
Decomposition
MoO2 Mo MgO
Computed at
2024-10-10 16:12:52
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: agm005255568).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005255568
data_agm005255568
_cell_length_a 6.28564
_cell_length_b 6.28564
_cell_length_c 20.92371
_cell_angle_alpha 81.91145
_cell_angle_beta 81.91145
_cell_angle_gamma 61.45661
_cell_volume 716.40717
_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 0.85655 0.85655 0.96895 1.00000
Mg2 Mg 0.38543 0.38543 0.87610 1.00000
Mg3 Mg 0.59496 0.59496 0.72011 1.00000
Mg4 Mg 0.11995 0.11995 0.62484 1.00000
Mg5 Mg 0.87272 0.87272 0.37563 1.00000
Mg6 Mg 0.99268 0.99268 0.50054 1.00000
Mg7 Mg 0.63046 0.63046 0.12679 1.00000
Mg8 Mg 0.75006 0.75006 0.25259 1.00000
Mo1 Mo 0.38352 0.88577 0.87664 1.00000
Mo2 Mo 0.25026 0.25026 0.74772 1.00000
Mo3 Mo 0.88577 0.38352 0.87664 1.00000
Mo4 Mo 0.35726 0.35726 0.44786 1.00000
Mo5 Mo 0.11740 0.61117 0.62104 1.00000
Mo6 Mo 0.90224 0.90224 0.77886 1.00000
Mo7 Mo 0.10849 0.10849 0.19451 1.00000
Mo8 Mo 0.61117 0.11740 0.62104 1.00000
Mo9 Mo 0.86777 0.36221 0.37653 1.00000
Mo10 Mo 0.63653 0.63653 0.53136 1.00000
Mo11 Mo 0.36221 0.86777 0.37653 1.00000
Mo12 Mo 0.12851 0.62968 0.12630 1.00000
Mo13 Mo 0.62968 0.12851 0.12630 1.00000
Mo14 Mo 0.39068 0.39068 0.31064 1.00000
Mo15 Mo 0.50821 0.50821 0.99619 1.00000
Mo16 Mo 0.15212 0.15212 0.05007 1.00000
O1 O 0.68631 0.21615 0.93564 1.00000
O2 O 0.56924 0.56924 0.81896 1.00000
O3 O 0.21615 0.68631 0.93564 1.00000
O4 O 0.68930 0.68930 0.93628 1.00000
O5 O 0.07802 0.07802 0.81858 1.00000
O6 O 0.41740 0.95436 0.68487 1.00000
O7 O 0.54334 0.09325 0.81249 1.00000
O8 O 0.29963 0.29963 0.56684 1.00000
O9 O 0.95436 0.41740 0.68487 1.00000
O10 O 0.20030 0.20030 0.93309 1.00000
O11 O 0.42731 0.42731 0.68080 1.00000
O12 O 0.09325 0.54334 0.81249 1.00000
O13 O 0.15029 0.72279 0.43918 1.00000
O14 O 0.80625 0.80625 0.56186 1.00000
O15 O 0.28793 0.81630 0.56267 1.00000
O16 O 0.05510 0.05510 0.32147 1.00000
O17 O 0.72279 0.15029 0.43918 1.00000
O18 O 0.93120 0.93120 0.67477 1.00000
O19 O 0.16177 0.16177 0.43908 1.00000
O20 O 0.81630 0.28793 0.56267 1.00000
O21 O 0.57648 0.57648 0.31004 1.00000
O22 O 0.92553 0.47073 0.18730 1.00000
O23 O 0.02560 0.57579 0.31648 1.00000
O24 O 0.81205 0.81205 0.06964 1.00000
O25 O 0.47073 0.92553 0.18730 1.00000
O26 O 0.68460 0.68460 0.43494 1.00000
O27 O 0.92459 0.92459 0.18920 1.00000
O28 O 0.57579 0.02560 0.31648 1.00000
O29 O 0.33183 0.33183 0.06228 1.00000
O30 O 0.79157 0.33136 0.06294 1.00000
O31 O 0.44893 0.44893 0.17519 1.00000
O32 O 0.33136 0.79157 0.06294 1.00000
