Y4ScSi2(O3F2)3
Alexandria ALEXAlex-ID: agm010913637 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D6E9_0_spg63
Y2Si2O7 Y3O2F5 Si6O13 Sc2Si2O7 ScO5
2024-11-13 06:28:35.243945
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010913637).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm010913637
data_agm010913637
_cell_length_a 9.28512
_cell_length_b 9.28512
_cell_length_c 7.20848
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.81686
_cell_volume 588.25290
_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
Y1 Y 0.08227 0.79049 0.25000 1.00000
Y2 Y 0.58482 0.83463 0.75000 1.00000
Y3 Y 0.79049 0.08227 0.25000 1.00000
Y4 Y 0.91773 0.20951 0.75000 1.00000
Y5 Y 0.83463 0.58482 0.75000 1.00000
Y6 Y 0.16537 0.41518 0.25000 1.00000
Y7 Y 0.20951 0.91773 0.75000 1.00000
Y8 Y 0.41518 0.16537 0.25000 1.00000
Sc1 Sc 0.50000 0.50000 0.50000 1.00000
Sc2 Sc 0.50000 0.50000 0.00000 1.00000
Si1 Si 0.78983 0.46811 0.25000 1.00000
Si2 Si 0.21017 0.53189 0.75000 1.00000
Si3 Si 0.46811 0.78983 0.25000 1.00000
Si4 Si 0.53189 0.21017 0.75000 1.00000
O1 O 0.73565 0.53432 0.44092 1.00000
O2 O 0.53037 0.97714 0.25000 1.00000
O3 O 0.57979 0.57979 0.75000 1.00000
O4 O 0.46963 0.02286 0.75000 1.00000
O5 O 0.29981 0.71666 0.75000 1.00000
O6 O 0.26435 0.46568 0.94092 1.00000
O7 O 0.71666 0.29981 0.75000 1.00000
O8 O 0.73565 0.53432 0.05908 1.00000
O9 O 0.53432 0.73565 0.44092 1.00000
O10 O 0.46568 0.26435 0.55908 1.00000
O11 O 0.53432 0.73565 0.05908 1.00000
O12 O 0.02286 0.46963 0.75000 1.00000
O13 O 0.46568 0.26435 0.94092 1.00000
O14 O 0.97714 0.53037 0.25000 1.00000
O15 O 0.70019 0.28334 0.25000 1.00000
O16 O 0.26435 0.46568 0.55908 1.00000
O17 O 0.28334 0.70019 0.25000 1.00000
O18 O 0.42021 0.42021 0.25000 1.00000
F1 F 0.74712 0.03213 0.93884 1.00000
F2 F 0.25288 0.96787 0.43884 1.00000
F3 F 0.18148 0.18148 0.25000 1.00000
F4 F 0.09274 0.09274 0.75000 1.00000
F5 F 0.81852 0.81852 0.75000 1.00000
F6 F 0.25288 0.96787 0.06116 1.00000
F7 F 0.90726 0.90726 0.25000 1.00000
F8 F 0.03213 0.74712 0.93884 1.00000
F9 F 0.96787 0.25288 0.06116 1.00000
F10 F 0.74712 0.03213 0.56116 1.00000
F11 F 0.96787 0.25288 0.43884 1.00000
F12 F 0.03213 0.74712 0.56116 1.00000
