SrSc4Si5O17
Alexandria ALEXAlex-ID: agm005257872 · Space group: P2_1/m (#11)
Basic Information
Formula
SrSc4Si5O17
Alex-ID
agm005257872
Elements
4
Sites
54
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
658.56
ų
Cell a
19.4780
Å
Cell b
5.3262
Å
Cell c
6.6248
Å
α angle
73.38
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrSc4Si5O17
Sr
2.00 · 3.7%
Sc
8.00 · 14.8%
Si
10.00 · 18.5%
O
34.00 · 63.0%
Energy & Stability
Energy above hull
0.0026
eV/atom
Formation energy
-3.5765
eV/atom
Corrected total energy
-469.9689
eV
Raw total energy
-446.0910
eV
Electronic Structure
Indirect band gap
4.3822
eV
Direct band gap
4.4871
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C5D17_3_spg11
Decomposition
Sc2Si2O7 SrSiO3
Computed at
2022-12-17 06:44:07.040326
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: agm005257872).
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 agm005257872
data_agm005257872
_cell_length_a 19.47799
_cell_length_b 5.32618
_cell_length_c 6.62485
_cell_angle_alpha 73.37595
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 658.55689
_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
Sr1 Sr 0.25000 0.76675 0.77092 1.00000
Sr2 Sr 0.75000 0.23325 0.22908 1.00000
Sc1 Sc 0.03780 0.69535 0.11227 1.00000
Sc2 Sc 0.53780 0.30465 0.88773 1.00000
Sc3 Sc 0.96220 0.30465 0.88773 1.00000
Sc4 Sc 0.46220 0.69535 0.11227 1.00000
Sc5 Sc 0.15985 0.35888 0.46174 1.00000
Sc6 Sc 0.65985 0.64112 0.53826 1.00000
Sc7 Sc 0.84015 0.64112 0.53826 1.00000
Sc8 Sc 0.34015 0.35888 0.46174 1.00000
Si1 Si 0.25000 0.93881 0.25609 1.00000
Si2 Si 0.75000 0.06119 0.74391 1.00000
Si3 Si 0.13248 0.23509 0.98482 1.00000
Si4 Si 0.63248 0.76491 0.01518 1.00000
Si5 Si 0.86752 0.76491 0.01518 1.00000
Si6 Si 0.36752 0.23509 0.98482 1.00000
Si7 Si 0.06344 0.80302 0.59023 1.00000
Si8 Si 0.56344 0.19698 0.40977 1.00000
Si9 Si 0.93656 0.19698 0.40977 1.00000
Si10 Si 0.43656 0.80302 0.59023 1.00000
O1 O 0.25000 0.14948 0.39441 1.00000
O2 O 0.75000 0.85052 0.60559 1.00000
O3 O 0.25000 0.63725 0.40736 1.00000
O4 O 0.75000 0.36275 0.59264 1.00000
O5 O 0.18352 0.97843 0.09694 1.00000
O6 O 0.68352 0.02157 0.90306 1.00000
O7 O 0.81648 0.02157 0.90306 1.00000
O8 O 0.31648 0.97843 0.09694 1.00000
O9 O 0.17006 0.39187 0.76560 1.00000
O10 O 0.67006 0.60813 0.23440 1.00000
O11 O 0.82994 0.60813 0.23440 1.00000
O12 O 0.32994 0.39187 0.76560 1.00000
O13 O 0.05942 0.09078 0.96636 1.00000
O14 O 0.55942 0.90922 0.03364 1.00000
O15 O 0.94058 0.90922 0.03364 1.00000
O16 O 0.44058 0.09078 0.96636 1.00000
O17 O 0.12650 0.41852 0.14647 1.00000
O18 O 0.62650 0.58148 0.85353 1.00000
O19 O 0.87350 0.58148 0.85353 1.00000
O20 O 0.37350 0.41852 0.14647 1.00000
O21 O 0.13189 0.97370 0.60228 1.00000
O22 O 0.63189 0.02630 0.39772 1.00000
O23 O 0.86811 0.02630 0.39772 1.00000
O24 O 0.36811 0.97370 0.60228 1.00000
O25 O 0.03588 0.61350 0.81898 1.00000
O26 O 0.53588 0.38650 0.18102 1.00000
O27 O 0.96412 0.38650 0.18102 1.00000
O28 O 0.46412 0.61350 0.81898 1.00000
O29 O 0.00000 0.00000 0.50000 1.00000
O30 O 0.50000 0.00000 0.50000 1.00000
O31 O 0.07573 0.62798 0.42314 1.00000
O32 O 0.57573 0.37202 0.57686 1.00000
O33 O 0.92427 0.37202 0.57686 1.00000
O34 O 0.42427 0.62798 0.42314 1.00000
