BaCe2Si2O7F2
Alexandria ALEXAlex-ID: agm010706902 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E7_4_spg2
Ce2Si2O7 BaF2
2025-01-08 17:53:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010706902).
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 agm010706902
data_agm010706902
_cell_length_a 5.38548
_cell_length_b 7.10018
_cell_length_c 12.08233
_cell_angle_alpha 93.23925
_cell_angle_beta 101.92258
_cell_angle_gamma 109.93586
_cell_volume 420.88074
_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
Ba1 Ba 0.59976 0.38589 0.75021 1.00000
Ba2 Ba 0.40024 0.61411 0.24979 1.00000
Ce1 Ce 0.31537 0.79039 0.88065 1.00000
Ce2 Ce 0.68463 0.20961 0.11935 1.00000
Ce3 Ce 0.18501 0.80748 0.54515 1.00000
Ce4 Ce 0.81499 0.19252 0.45485 1.00000
Si1 Si 0.77172 0.93331 0.72239 1.00000
Si2 Si 0.22828 0.06669 0.27761 1.00000
Si3 Si 0.12814 0.24837 0.92798 1.00000
Si4 Si 0.87186 0.75163 0.07202 1.00000
O1 O 0.82964 0.07508 0.84837 1.00000
O2 O 0.17036 0.92492 0.15163 1.00000
O3 O 0.36996 0.15141 0.93720 1.00000
O4 O 0.63004 0.84859 0.06280 1.00000
O5 O 0.08449 0.30419 0.05308 1.00000
O6 O 0.91551 0.69581 0.94692 1.00000
O7 O 0.19464 0.43695 0.85289 1.00000
O8 O 0.80536 0.56305 0.14711 1.00000
O9 O 0.49440 0.73592 0.71676 1.00000
O10 O 0.50560 0.26408 0.28324 1.00000
O11 O 0.67499 0.05554 0.62163 1.00000
O12 O 0.32501 0.94446 0.37837 1.00000
O13 O 0.03315 0.87023 0.71722 1.00000
O14 O 0.96685 0.12977 0.28278 1.00000
F1 F 0.78215 0.82600 0.43631 1.00000
F2 F 0.21785 0.17400 0.56369 1.00000
F3 F 0.15468 0.51859 0.42529 1.00000
F4 F 0.84532 0.48141 0.57471 1.00000
