Si2Ag6O7
Alexandria ALEXAlex-ID: agm006232138 · Space group: P2_1 (#4)
Basic Information
Formula
Si2Ag6O7
Alex-ID
agm006232138
Elements
3
Sites
60
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
877.02
ų
Cell a
9.9669
Å
Cell b
5.4604
Å
Cell c
16.1156
Å
α angle
90.51
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Si2Ag6O7
Si
8.00 · 13.3%
Ag
24.00 · 40.0%
O
28.00 · 46.7%
Energy & Stability
Energy above hull
0.0442
eV/atom
Formation energy
-1.4490
eV/atom
Corrected total energy
-337.5866
eV
Raw total energy
-317.9225
eV
Electronic Structure
Indirect band gap
0.2654
eV
Direct band gap
0.5973
eV
DOS at Fermi level
0.7468
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C7_11_spg4
Decomposition
Ag2O SiO2
Computed at
2024-10-22 09:54:20
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: agm006232138).
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 agm006232138
data_agm006232138
_cell_length_a 9.96685
_cell_length_b 5.46038
_cell_length_c 16.11558
_cell_angle_alpha 90.51369
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 877.01964
_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
Si1 Si 0.44853 0.24305 0.93141 1.00000
Si2 Si 0.94853 0.75695 0.06859 1.00000
Si3 Si 0.73678 0.71869 0.20100 1.00000
Si4 Si 0.23678 0.28131 0.79900 1.00000
Si5 Si 0.42976 0.23616 0.46552 1.00000
Si6 Si 0.92976 0.76384 0.53448 1.00000
Si7 Si 0.75195 0.76752 0.69389 1.00000
Si8 Si 0.25195 0.23248 0.30611 1.00000
Ag1 Ag 0.69811 0.30670 0.80709 1.00000
Ag2 Ag 0.19811 0.69330 0.19291 1.00000
Ag3 Ag 0.69007 0.28764 0.33767 1.00000
Ag4 Ag 0.19007 0.71236 0.66233 1.00000
Ag5 Ag 0.96549 0.27835 0.70738 1.00000
Ag6 Ag 0.46549 0.72165 0.29262 1.00000
Ag7 Ag 0.98624 0.29322 0.19255 1.00000
Ag8 Ag 0.48624 0.70678 0.80745 1.00000
Ag9 Ag 0.21362 0.24904 0.09104 1.00000
Ag10 Ag 0.71362 0.75096 0.90896 1.00000
Ag11 Ag 0.25218 0.68140 0.99331 1.00000
Ag12 Ag 0.75218 0.31860 0.00669 1.00000
Ag13 Ag 0.71282 0.30176 0.54753 1.00000
Ag14 Ag 0.21282 0.69824 0.45247 1.00000
Ag15 Ag 0.49401 0.25579 0.67302 1.00000
Ag16 Ag 0.99401 0.74421 0.32698 1.00000
Ag17 Ag 0.50037 0.29886 0.17758 1.00000
Ag18 Ag 0.00037 0.70114 0.82242 1.00000
Ag19 Ag 0.65936 0.72396 0.42819 1.00000
Ag20 Ag 0.15936 0.27604 0.57181 1.00000
Ag21 Ag 0.49225 0.70924 0.57863 1.00000
Ag22 Ag 0.99225 0.29076 0.42137 1.00000
Ag23 Ag 0.51967 0.82761 0.06767 1.00000
Ag24 Ag 0.01967 0.17239 0.93233 1.00000
O1 O 0.39664 0.11586 0.01727 1.00000
O2 O 0.89664 0.88414 0.98273 1.00000
O3 O 0.43869 0.54388 0.93373 1.00000
O4 O 0.93869 0.45612 0.06627 1.00000
O5 O 0.60713 0.15614 0.91654 1.00000
O6 O 0.10713 0.84386 0.08346 1.00000
O7 O 0.85770 0.86628 0.14841 1.00000
O8 O 0.35770 0.13372 0.85159 1.00000
O9 O 0.64617 0.91814 0.25275 1.00000
O10 O 0.14617 0.08186 0.74725 1.00000
O11 O 0.81494 0.52468 0.26264 1.00000
O12 O 0.31494 0.47532 0.73736 1.00000
O13 O 0.64527 0.56612 0.13086 1.00000
O14 O 0.14527 0.43388 0.86914 1.00000
O15 O 0.37429 0.12800 0.55346 1.00000
O16 O 0.87429 0.87200 0.44654 1.00000
O17 O 0.58251 0.13371 0.44529 1.00000
O18 O 0.08251 0.86629 0.55471 1.00000
O19 O 0.43080 0.54036 0.46215 1.00000
O20 O 0.93080 0.45964 0.53785 1.00000
O21 O 0.32754 0.13007 0.39094 1.00000
O22 O 0.82754 0.86993 0.60906 1.00000
O23 O 0.82167 0.89170 0.77614 1.00000
O24 O 0.32167 0.10830 0.22386 1.00000
O25 O 0.59167 0.85197 0.68978 1.00000
O26 O 0.09167 0.14803 0.31022 1.00000
O27 O 0.76454 0.46286 0.69078 1.00000
O28 O 0.26454 0.53714 0.30922 1.00000
