K2Mo(SO5)2
Alexandria ALEXAlex-ID: agm005291332 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Mo(SO5)2
Alex-ID
agm005291332
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
985.50
ų
Cell a
12.7278
Å
Cell b
9.1443
Å
Cell c
9.1174
Å
α angle
68.23
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Mo(SO5)2
K
8.00 · 13.3%
Mo
4.00 · 6.7%
S
8.00 · 13.3%
O
40.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1892
eV/atom
Corrected total energy
-414.8403
eV
Raw total energy
-367.3170
eV
Electronic Structure
Indirect band gap
2.8451
eV
Direct band gap
2.8518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6118
μB
Additional Information
Prototype ID
AB2C2D10_14_spg14
Decomposition
K2Mo(SO5)2
Computed at
2023-05-01 15:35:07.992295
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: agm005291332).
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 agm005291332
data_agm005291332
_cell_length_a 12.72778
_cell_length_b 9.14430
_cell_length_c 9.11744
_cell_angle_alpha 68.23468
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 985.49889
_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
K1 K 0.02058 0.18940 0.19483 1.00000
K2 K 0.88420 0.29666 0.67059 1.00000
K3 K 0.97942 0.81060 0.80517 1.00000
K4 K 0.47942 0.68940 0.19483 1.00000
K5 K 0.11580 0.70334 0.32941 1.00000
K6 K 0.61580 0.79666 0.67059 1.00000
K7 K 0.52058 0.31060 0.80517 1.00000
K8 K 0.38420 0.20334 0.32941 1.00000
Mo1 Mo 0.33199 0.84175 0.77752 1.00000
Mo2 Mo 0.16801 0.34175 0.77752 1.00000
Mo3 Mo 0.66801 0.15825 0.22248 1.00000
Mo4 Mo 0.83199 0.65825 0.22248 1.00000
S1 S 0.79713 0.47831 0.95974 1.00000
S2 S 0.29713 0.02169 0.04026 1.00000
S3 S 0.64404 0.38254 0.42874 1.00000
S4 S 0.70287 0.97831 0.95974 1.00000
S5 S 0.20287 0.52169 0.04026 1.00000
S6 S 0.14404 0.11746 0.57126 1.00000
S7 S 0.85596 0.88254 0.42874 1.00000
S8 S 0.35596 0.61746 0.57126 1.00000
O1 O 0.60272 0.98946 0.34069 1.00000
O2 O 0.18444 0.12812 0.41828 1.00000
O3 O 0.70470 0.82929 0.10383 1.00000
O4 O 0.93320 0.78986 0.14015 1.00000
O5 O 0.79530 0.32929 0.10383 1.00000
O6 O 0.19523 0.25807 0.60371 1.00000
O7 O 0.52989 0.37134 0.42188 1.00000
O8 O 0.80477 0.74193 0.39629 1.00000
O9 O 0.61217 0.97774 0.86147 1.00000
O10 O 0.29530 0.17071 0.89617 1.00000
O11 O 0.17941 0.96847 0.70273 1.00000
O12 O 0.30276 0.48969 0.12430 1.00000
O13 O 0.82059 0.03153 0.29727 1.00000
O14 O 0.81782 0.61317 0.02090 1.00000
O15 O 0.02989 0.12866 0.57812 1.00000
O16 O 0.47011 0.62866 0.57812 1.00000
O17 O 0.31782 0.88683 0.97910 1.00000
O18 O 0.19724 0.98969 0.12430 1.00000
O19 O 0.88783 0.47774 0.86147 1.00000
O20 O 0.68218 0.11317 0.02090 1.00000
O21 O 0.69523 0.24193 0.39629 1.00000
O22 O 0.06680 0.21014 0.85985 1.00000
O23 O 0.97011 0.87134 0.42188 1.00000
O24 O 0.80276 0.01031 0.87570 1.00000
O25 O 0.30477 0.75807 0.60371 1.00000
O26 O 0.39728 0.01054 0.65931 1.00000
O27 O 0.89728 0.48946 0.34069 1.00000
O28 O 0.32059 0.46847 0.70273 1.00000
O29 O 0.38783 0.02226 0.13853 1.00000
O30 O 0.67941 0.53153 0.29727 1.00000
O31 O 0.10272 0.51054 0.65931 1.00000
O32 O 0.20470 0.67071 0.89617 1.00000
O33 O 0.43320 0.71014 0.85985 1.00000
O34 O 0.81556 0.87188 0.58172 1.00000
O35 O 0.31556 0.62812 0.41828 1.00000
O36 O 0.18218 0.38683 0.97910 1.00000
O37 O 0.68444 0.37188 0.58172 1.00000
O38 O 0.11217 0.52226 0.13853 1.00000
O39 O 0.69724 0.51031 0.87570 1.00000
O40 O 0.56680 0.28986 0.14015 1.00000
