BaLa2Si2O7F2
Alexandria ALEXAlex-ID: agm010704435 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E7_4_spg2
La2Si2O7 BaF2
2024-12-23 05:21:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010704435).
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 agm010704435
data_agm010704435
_cell_length_a 5.38099
_cell_length_b 7.15483
_cell_length_c 12.17307
_cell_angle_alpha 93.33134
_cell_angle_beta 101.84185
_cell_angle_gamma 109.87343
_cell_volume 427.19024
_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 0.59595 0.38088 0.75087 1.00000
Ba2 Ba 0.40405 0.61912 0.24913 1.00000
La1 La 0.31794 0.78686 0.88085 1.00000
La2 La 0.68206 0.21314 0.11915 1.00000
La3 La 0.18656 0.80547 0.54469 1.00000
La4 La 0.81344 0.19453 0.45531 1.00000
Si1 Si 0.77398 0.93256 0.72281 1.00000
Si2 Si 0.22602 0.06744 0.27719 1.00000
Si3 Si 0.12626 0.24571 0.92682 1.00000
Si4 Si 0.87374 0.75429 0.07318 1.00000
O1 O 0.82773 0.07088 0.84871 1.00000
O2 O 0.17227 0.92912 0.15129 1.00000
O3 O 0.36925 0.15068 0.93564 1.00000
O4 O 0.63075 0.84932 0.06436 1.00000
O5 O 0.08819 0.30481 0.05165 1.00000
O6 O 0.91181 0.69519 0.94835 1.00000
O7 O 0.18778 0.43060 0.85062 1.00000
O8 O 0.81222 0.56940 0.14938 1.00000
O9 O 0.49908 0.73360 0.71589 1.00000
O10 O 0.50092 0.26640 0.28411 1.00000
O11 O 0.67489 0.05434 0.62343 1.00000
O12 O 0.32511 0.94566 0.37657 1.00000
O13 O 0.03950 0.87551 0.71732 1.00000
O14 O 0.96050 0.12449 0.28268 1.00000
F1 F 0.77809 0.82497 0.43765 1.00000
F2 F 0.22191 0.17503 0.56235 1.00000
F3 F 0.15107 0.51763 0.42233 1.00000
F4 F 0.84893 0.48237 0.57767 1.00000
