Ca2NbFeSi2O9F
Alexandria ALEXAlex-ID: agm010342272 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E2F9_6_spg1
CaSiO3 Fe2SiO4 CaF2 CaNb2O6 SiO2
2024-08-24 23:56:31.639143
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010342272).
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 agm010342272
data_agm010342272
_cell_length_a 5.51322
_cell_length_b 5.54113
_cell_length_c 7.63301
_cell_angle_alpha 104.26331
_cell_angle_beta 103.63110
_cell_angle_gamma 106.09566
_cell_volume 205.24216
_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 0.16535 0.85210 0.17419 1.00000
Ca2 Ca 0.83514 0.14683 0.82428 1.00000
Nb1 Nb 0.50423 0.48643 0.51985 1.00000
Fe1 Fe 0.50022 0.49839 0.99756 1.00000
Si1 Si 0.17807 0.79613 0.76398 1.00000
Si2 Si 0.82194 0.20640 0.23310 1.00000
O1 O 0.84316 0.43384 0.12871 1.00000
O2 O 0.39476 0.79181 0.64571 1.00000
O3 O 0.15700 0.56890 0.86938 1.00000
O4 O 0.60418 0.21025 0.34999 1.00000
O5 O 0.88228 0.74886 0.61168 1.00000
O6 O 0.75236 0.92091 0.06876 1.00000
O7 O 0.11762 0.25480 0.38412 1.00000
O8 O 0.24653 0.08006 0.92979 1.00000
O9 O 0.55401 0.37195 0.72406 1.00000
F1 F 0.44315 0.63234 0.27486 1.00000
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