Si2Au6O7
Alexandria ALEXAlex-ID: agm007982228 · Space group: C2/m (#12)
Basic Information
Formula
Si2Au6O7
Alex-ID
agm007982228
Elements
3
Sites
45
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
764.50
ų
Cell a
8.9806
Å
Cell b
8.9806
Å
Cell c
10.4130
Å
α angle
89.84
°
β angle
89.84
°
γ angle
65.55
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Si2Au6O7
Si
6.00 · 13.3%
Au
18.00 · 40.0%
O
21.00 · 46.7%
Energy & Stability
Energy above hull
0.2565
eV/atom
Formation energy
-1.2018
eV/atom
Corrected total energy
-249.7334
eV
Raw total energy
-234.9853
eV
Electronic Structure
Indirect band gap
0.2176
eV
Direct band gap
0.2394
eV
DOS at Fermi level
9.3256
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C7_52_spg12
Decomposition
Au2O3 Au SiO2
Computed at
2024-06-01 04:44:55.069912
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: agm007982228).
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 agm007982228
data_agm007982228
_cell_length_a 8.98055
_cell_length_b 8.98055
_cell_length_c 10.41297
_cell_angle_alpha 89.83713
_cell_angle_beta 89.83713
_cell_angle_gamma 65.55042
_cell_volume 764.49558
_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 0.07656 0.07656 0.38775 1.00000
Si2 Si 0.92344 0.92344 0.61225 1.00000
Si3 Si 0.19820 0.19820 0.91249 1.00000
Si4 Si 0.71926 0.71926 0.59814 1.00000
Si5 Si 0.80180 0.80180 0.08751 1.00000
Si6 Si 0.28074 0.28074 0.40186 1.00000
Au1 Au 0.54460 0.27913 0.67874 1.00000
Au2 Au 0.45540 0.72087 0.32126 1.00000
Au3 Au 0.85975 0.51159 0.86833 1.00000
Au4 Au 0.50597 0.50597 0.86416 1.00000
Au5 Au 0.37896 0.01129 0.65042 1.00000
Au6 Au 0.48841 0.14025 0.13167 1.00000
Au7 Au 0.87647 0.17628 0.83449 1.00000
Au8 Au 0.62104 0.98871 0.34958 1.00000
Au9 Au 0.17628 0.87647 0.83449 1.00000
Au10 Au 0.14025 0.48841 0.13167 1.00000
Au11 Au 0.27913 0.54460 0.67874 1.00000
Au12 Au 0.98871 0.62104 0.34958 1.00000
Au13 Au 0.49403 0.49403 0.13584 1.00000
Au14 Au 0.72087 0.45540 0.32126 1.00000
Au15 Au 0.51159 0.85975 0.86833 1.00000
Au16 Au 0.82372 0.12353 0.16551 1.00000
Au17 Au 0.12353 0.82372 0.16551 1.00000
Au18 Au 0.01129 0.37896 0.65042 1.00000
O1 O 0.78867 0.78867 0.24737 1.00000
O2 O 0.53133 0.81219 0.54514 1.00000
O3 O 0.27798 0.27798 0.24106 1.00000
O4 O 0.18781 0.46867 0.45486 1.00000
O5 O 0.99957 0.27991 0.95515 1.00000
O6 O 0.21415 0.93466 0.29952 1.00000
O7 O 0.46867 0.18781 0.45486 1.00000
O8 O 0.06534 0.78585 0.70048 1.00000
O9 O 0.70742 0.70742 0.01182 1.00000
O10 O 0.78585 0.06534 0.70048 1.00000
O11 O 0.72009 0.00043 0.04485 1.00000
O12 O 0.81219 0.53133 0.54514 1.00000
O13 O 0.17545 0.17545 0.45815 1.00000
O14 O 0.29258 0.29258 0.98818 1.00000
O15 O 0.21133 0.21133 0.75263 1.00000
O16 O 0.82455 0.82455 0.54185 1.00000
O17 O 0.72202 0.72202 0.75894 1.00000
O18 O 0.93466 0.21415 0.29952 1.00000
O19 O 0.00000 0.00000 0.50000 1.00000
O20 O 0.27991 0.99957 0.95515 1.00000
O21 O 0.00043 0.72009 0.04485 1.00000
