MgH2(SO4)2
Alexandria ALEXAlex-ID: agm006695652 · Space group: P2_1/c (#14)
Basic Information
Formula
MgH2(SO4)2
Alex-ID
agm006695652
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
617.05
ų
Cell a
5.2748
Å
Cell b
13.9623
Å
Cell c
8.3809
Å
α angle
90.00
°
β angle
91.42
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgH2(SO4)2
Mg
4.00 · 7.7%
H
8.00 · 15.4%
S
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0030
eV/atom
Formation energy
-2.0831
eV/atom
Corrected total energy
-332.3007
eV
Raw total energy
-304.5198
eV
Electronic Structure
Indirect band gap
5.6076
eV
Direct band gap
5.6076
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB2C2D8_90_spg14
Decomposition
MgH2SO5 MgS2O7 MgH6(SO4)4
Computed at
2024-12-10 22:21:58
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: agm006695652).
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 agm006695652
data_agm006695652
_cell_length_a 5.27483
_cell_length_b 13.96234
_cell_length_c 8.38087
_cell_angle_alpha 90.00000
_cell_angle_beta 91.41806
_cell_angle_gamma 90.00000
_cell_volume 617.05388
_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 0.26199 0.04281 0.75638 1.00000
Mg2 Mg 0.26199 0.45719 0.25638 1.00000
Mg3 Mg 0.73801 0.54281 0.74362 1.00000
Mg4 Mg 0.73801 0.95719 0.24362 1.00000
H1 H 0.04903 0.78939 0.87540 1.00000
H2 H 0.04903 0.71061 0.37540 1.00000
H3 H 0.35895 0.26039 0.81573 1.00000
H4 H 0.35895 0.23961 0.31573 1.00000
H5 H 0.64105 0.76039 0.68427 1.00000
H6 H 0.64105 0.73961 0.18427 1.00000
H7 H 0.95097 0.28939 0.62460 1.00000
H8 H 0.95097 0.21061 0.12460 1.00000
S1 S 0.22981 0.40506 0.87943 1.00000
S2 S 0.24490 0.62591 0.55528 1.00000
S3 S 0.22981 0.09494 0.37943 1.00000
S4 S 0.24490 0.87409 0.05528 1.00000
S5 S 0.75510 0.12591 0.94472 1.00000
S6 S 0.77019 0.90506 0.62057 1.00000
S7 S 0.75510 0.37409 0.44472 1.00000
S8 S 0.77019 0.59494 0.12057 1.00000
O1 O 0.03650 0.62697 0.66696 1.00000
O2 O 0.02418 0.94129 0.65585 1.00000
O3 O 0.03650 0.87303 0.16696 1.00000
O4 O 0.02418 0.55871 0.15585 1.00000
O5 O 0.26821 0.12420 0.54609 1.00000
O6 O 0.20972 0.78538 0.93958 1.00000
O7 O 0.26821 0.37580 0.04609 1.00000
O8 O 0.20972 0.71462 0.43958 1.00000
O9 O 0.25289 0.96170 0.96196 1.00000
O10 O 0.25289 0.53830 0.46196 1.00000
O11 O 0.23533 0.30958 0.77505 1.00000
O12 O 0.23533 0.19042 0.27505 1.00000
O13 O 0.42911 0.46728 0.82235 1.00000
O14 O 0.42911 0.03272 0.32235 1.00000
O15 O 0.49218 0.64790 0.63403 1.00000
O16 O 0.49218 0.85210 0.13403 1.00000
O17 O 0.50782 0.14790 0.86597 1.00000
O18 O 0.50782 0.35210 0.36597 1.00000
O19 O 0.57089 0.96728 0.67765 1.00000
O20 O 0.57089 0.53272 0.17765 1.00000
O21 O 0.76467 0.80958 0.72495 1.00000
O22 O 0.76467 0.69042 0.22495 1.00000
O23 O 0.74711 0.46170 0.53804 1.00000
O24 O 0.74711 0.03830 0.03804 1.00000
O25 O 0.79028 0.28538 0.56042 1.00000
O26 O 0.73179 0.62420 0.95391 1.00000
O27 O 0.79028 0.21462 0.06042 1.00000
O28 O 0.73179 0.87580 0.45391 1.00000
O29 O 0.97582 0.44129 0.84415 1.00000
O30 O 0.96350 0.12697 0.83304 1.00000
O31 O 0.97582 0.05871 0.34415 1.00000
O32 O 0.96350 0.37303 0.33304 1.00000
