CaPr2Si2O7F2
Alexandria ALEXAlex-ID: agm010707166 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E7_4_spg2
CaF2 Pr2Si2O7
2025-01-15 20:57:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010707166).
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 agm010707166
data_agm010707166
_cell_length_a 5.63495
_cell_length_b 6.99584
_cell_length_c 10.94829
_cell_angle_alpha 99.57468
_cell_angle_beta 100.16711
_cell_angle_gamma 106.60420
_cell_volume 396.20658
_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
Ca1 Ca 0.55139 0.43106 0.72435 1.00000
Ca2 Ca 0.44861 0.56894 0.27565 1.00000
Pr1 Pr 0.23422 0.77027 0.89818 1.00000
Pr2 Pr 0.76578 0.22973 0.10182 1.00000
Pr3 Pr 0.19988 0.82917 0.55095 1.00000
Pr4 Pr 0.80012 0.17083 0.44905 1.00000
Si1 Si 0.75641 0.95628 0.74074 1.00000
Si2 Si 0.24359 0.04372 0.25926 1.00000
Si3 Si 0.18713 0.28090 0.93671 1.00000
Si4 Si 0.81287 0.71910 0.06329 1.00000
O1 O 0.87970 0.11715 0.88573 1.00000
O2 O 0.12030 0.88285 0.11427 1.00000
O3 O 0.38069 0.14582 0.94522 1.00000
O4 O 0.61931 0.85418 0.05478 1.00000
O5 O 0.17831 0.40007 0.07730 1.00000
O6 O 0.82169 0.59993 0.92270 1.00000
O7 O 0.24196 0.42899 0.83842 1.00000
O8 O 0.75804 0.57101 0.16158 1.00000
O9 O 0.49052 0.77019 0.73425 1.00000
O10 O 0.50948 0.22981 0.26575 1.00000
O11 O 0.65448 0.07922 0.63803 1.00000
O12 O 0.34552 0.92078 0.36197 1.00000
O13 O 0.98432 0.86445 0.71759 1.00000
O14 O 0.01568 0.13555 0.28241 1.00000
F1 F 0.79558 0.81570 0.42825 1.00000
F2 F 0.20442 0.18430 0.57175 1.00000
F3 F 0.20227 0.52505 0.43176 1.00000
F4 F 0.79773 0.47495 0.56824 1.00000
