MgAg6Mo10O33
Alexandria ALEXAlex-ID: agm005282828 · Space group: P1 (#1)
Basic Information
Formula
MgAg6Mo10O33
Alex-ID
agm005282828
Elements
4
Sites
50
Space group
P1 (#1)
Crystal system
triclinic
Volume
738.62
ų
Cell a
7.7394
Å
Cell b
9.0254
Å
Cell c
11.4275
Å
α angle
74.36
°
β angle
79.17
°
γ angle
75.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgAg6Mo10O33
Mg
1.00 · 2.0%
Ag
6.00 · 12.0%
Mo
10.00 · 20.0%
O
33.00 · 66.0%
Energy & Stability
Energy above hull
0.0487
eV/atom
Formation energy
-1.7490
eV/atom
Corrected total energy
-378.0849
eV
Raw total energy
-319.5993
eV
Electronic Structure
Indirect band gap
1.2610
eV
Direct band gap
1.2823
eV
DOS at Fermi level
-0.0020
Total magnetisation
2.0000
μB
Additional Information
Prototype ID
AB6C10D33_0_spg1
Decomposition
Ag2Mo2O7 MoO3 MgMo2O7 Ag
Computed at
2024-10-12 19:11:11
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: agm005282828).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005282828
data_agm005282828
_cell_length_a 7.73942
_cell_length_b 9.02538
_cell_length_c 11.42754
_cell_angle_alpha 74.36138
_cell_angle_beta 79.17303
_cell_angle_gamma 75.72628
_cell_volume 738.62061
_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 0.39233 0.61047 0.33320 1.00000
Ag1 Ag 0.34632 0.00587 0.24988 1.00000
Ag2 Ag 0.66577 0.00160 0.74497 1.00000
Ag3 Ag 0.26585 0.35342 0.19628 1.00000
Ag4 Ag 0.76359 0.59450 0.82999 1.00000
Ag5 Ag 0.73996 0.42168 0.19111 1.00000
Ag6 Ag 0.44033 0.46045 0.74241 1.00000
Mo1 Mo 0.45549 0.21514 0.48036 1.00000
Mo2 Mo 0.54537 0.79359 0.52844 1.00000
Mo3 Mo 0.95162 0.23002 0.46855 1.00000
Mo4 Mo 0.04883 0.77928 0.54291 1.00000
Mo5 Mo 0.82982 0.82342 0.05641 1.00000
Mo6 Mo 0.12356 0.19171 0.95191 1.00000
Mo7 Mo 0.69917 0.19397 0.98976 1.00000
Mo8 Mo 0.29612 0.78560 0.01875 1.00000
Mo9 Mo 0.81408 0.00560 0.32309 1.00000
Mo10 Mo 0.19370 0.99280 0.68611 1.00000
O1 O 0.94497 0.02924 0.99814 1.00000
O2 O 0.08529 0.70644 0.05236 1.00000
O3 O 0.88212 0.32759 0.94409 1.00000
O4 O 0.62687 0.99603 0.07948 1.00000
O5 O 0.31486 0.99274 0.94866 1.00000
O6 O 0.51436 0.32200 0.05140 1.00000
O7 O 0.48028 0.65617 0.96518 1.00000
O8 O 0.73129 0.66750 0.14977 1.00000
O9 O 0.24210 0.33530 0.86552 1.00000
O10 O 0.15965 0.18313 0.10228 1.00000
O11 O 0.79967 0.81762 0.90815 1.00000
O12 O 0.33161 0.76645 0.17507 1.00000
O13 O 0.65122 0.20290 0.84300 1.00000
O14 O 0.78425 0.17148 0.19503 1.00000
O15 O 0.21774 0.83210 0.81374 1.00000
O16 O 0.87361 0.85578 0.24133 1.00000
O17 O 0.12444 0.14890 0.76233 1.00000
O18 O 0.43772 0.38585 0.33253 1.00000
O19 O 0.57754 0.65776 0.67620 1.00000
O20 O 0.99395 0.35385 0.32055 1.00000
O21 O 0.00732 0.65309 0.68536 1.00000
O22 O 0.03502 0.99896 0.37663 1.00000
O23 O 0.97260 0.99860 0.62409 1.00000
O24 O 0.54779 0.01608 0.38274 1.00000
O25 O 0.45552 0.99263 0.62655 1.00000
O26 O 0.16393 0.65381 0.44521 1.00000
O27 O 0.85529 0.35568 0.56267 1.00000
O28 O 0.54475 0.69642 0.40936 1.00000
O29 O 0.43991 0.31692 0.59177 1.00000
O30 O 0.73518 0.17184 0.44665 1.00000
O31 O 0.27017 0.83238 0.56241 1.00000
O32 O 0.80707 0.82782 0.49784 1.00000
O33 O 0.20331 0.17252 0.50203 1.00000
