Mg16Si8HO32
Alexandria ALEXAlex-ID: agm005279067 · Space group: P1 (#1)
Basic Information
Formula
Mg16Si8HO32
Alex-ID
agm005279067
Elements
4
Sites
57
Space group
P1 (#1)
Crystal system
triclinic
Volume
567.18
ų
Cell a
5.7932
Å
Cell b
8.4203
Å
Cell c
11.6275
Å
α angle
90.31
°
β angle
90.05
°
γ angle
90.35
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mg16Si8HO32
Mg
16.00 · 28.1%
Si
8.00 · 14.0%
H
1.00 · 1.8%
O
32.00 · 56.1%
Energy & Stability
Energy above hull
0.1135
eV/atom
Formation energy
-3.0562
eV/atom
Corrected total energy
-405.0055
eV
Raw total energy
-382.5322
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4040
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB8C16D32_6_spg25
Decomposition
Mg2SiO4 MgO H4O SiH20
Computed at
2024-10-05 16:51:56
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: agm005279067).
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 agm005279067
data_agm005279067
_cell_length_a 5.79318
_cell_length_b 8.42029
_cell_length_c 11.62754
_cell_angle_alpha 90.31398
_cell_angle_beta 90.05067
_cell_angle_gamma 90.35233
_cell_volume 567.17516
_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 0.75239 0.78112 0.00073 1.00000
Mg2 Mg 0.25175 0.21907 0.99992 1.00000
Mg3 Mg 0.25176 0.25106 0.24741 1.00000
Mg4 Mg 0.25317 0.24550 0.75227 1.00000
Mg5 Mg 0.02086 0.97081 0.62689 1.00000
Mg6 Mg 0.50403 0.00292 0.37619 1.00000
Mg7 Mg 0.00631 0.00029 0.37513 1.00000
Mg8 Mg 0.50756 0.00173 0.62395 1.00000
Mg9 Mg 0.26392 0.28492 0.49367 1.00000
Mg10 Mg 0.74789 0.72267 0.49800 1.00000
Mg11 Mg 0.74511 0.74919 0.75234 1.00000
Mg12 Mg 0.75157 0.75228 0.24879 1.00000
Mg13 Mg 0.50151 0.50139 0.12231 1.00000
Mg14 Mg 0.00121 0.50019 0.87903 1.00000
Mg15 Mg 0.49966 0.49943 0.88037 1.00000
Mg16 Mg 0.00181 0.50148 0.12214 1.00000
Si1 Si 0.75231 0.13239 0.86884 1.00000
Si2 Si 0.75169 0.13436 0.12965 1.00000
Si3 Si 0.25271 0.86756 0.13053 1.00000
Si4 Si 0.25182 0.86497 0.87125 1.00000
Si5 Si 0.25074 0.63661 0.36833 1.00000
Si6 Si 0.25031 0.62867 0.62980 1.00000
Si7 Si 0.72172 0.38483 0.62902 1.00000
Si8 Si 0.75218 0.37037 0.36602 1.00000
H1 H 0.89477 0.18284 0.55406 1.00000
O1 O 0.75319 0.03486 0.99905 1.00000
O2 O 0.25236 0.96609 0.00043 1.00000
O3 O 0.75151 0.53514 0.00048 1.00000
O4 O 0.25107 0.46472 0.00020 1.00000
O5 O 0.75481 0.00448 0.75859 1.00000
O6 O 0.75306 0.00783 0.23955 1.00000
O7 O 0.25310 0.99614 0.24001 1.00000
O8 O 0.25450 0.99185 0.76081 1.00000
O9 O 0.95880 0.25772 0.61544 1.00000
O10 O 0.51549 0.25826 0.37001 1.00000
O11 O 0.48984 0.74731 0.37277 1.00000
O12 O 0.00789 0.73371 0.62745 1.00000
O13 O 0.01277 0.74600 0.37284 1.00000
O14 O 0.48630 0.74271 0.62717 1.00000
O15 O 0.49971 0.26176 0.62605 1.00000
O16 O 0.99016 0.26098 0.37361 1.00000
O17 O 0.24920 0.53444 0.49744 1.00000
O18 O 0.74112 0.47275 0.49700 1.00000
O19 O 0.25243 0.03783 0.50206 1.00000
O20 O 0.76080 0.97526 0.50307 1.00000
O21 O 0.25216 0.50809 0.25915 1.00000
O22 O 0.24575 0.49957 0.73816 1.00000
O23 O 0.74681 0.49734 0.74358 1.00000
O24 O 0.75224 0.49701 0.25759 1.00000
O25 O 0.49028 0.75912 0.12725 1.00000
O26 O 0.01204 0.75706 0.87238 1.00000
O27 O 0.99075 0.24253 0.86899 1.00000
O28 O 0.51393 0.24281 0.12632 1.00000
O29 O 0.51452 0.24105 0.87177 1.00000
O30 O 0.99062 0.24359 0.12673 1.00000
O31 O 0.01372 0.75870 0.12740 1.00000
O32 O 0.48839 0.75590 0.87383 1.00000
