CaNbFe(P2O7)2
Alexandria ALEXAlex-ID: agm011019488 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E14_10_spg1
CaFe(PO3)4 CaFeP2O7 Ca2P2O7 NbPO5 FeP
2024-04-08 19:59:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011019488).
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 agm011019488
data_agm011019488
_cell_length_a 5.22997
_cell_length_b 7.09219
_cell_length_c 8.62460
_cell_angle_alpha 91.28485
_cell_angle_beta 93.21755
_cell_angle_gamma 108.92890
_cell_volume 301.84642
_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 0.75159 0.20455 0.87905 1.00000
Nb1 Nb 0.49127 0.27655 0.48581 1.00000
Fe1 Fe 0.45073 0.68336 0.03769 1.00000
P1 P 0.86098 0.47752 0.18523 1.00000
P2 P 0.18657 0.93627 0.77850 1.00000
P3 P 0.86316 0.06959 0.27883 1.00000
P4 P 0.12771 0.51972 0.68259 1.00000
O1 O 0.16087 0.13455 0.34946 1.00000
O2 O 0.36382 0.11234 0.68702 1.00000
O3 O 0.68211 0.48852 0.03999 1.00000
O4 O 0.71410 0.47547 0.33571 1.00000
O5 O 0.82506 0.39200 0.64615 1.00000
O6 O 0.67963 0.08122 0.40870 1.00000
O7 O 0.86189 0.24320 0.15686 1.00000
O8 O 0.14001 0.74478 0.66118 1.00000
O9 O 0.36710 0.91941 0.92115 1.00000
O10 O 0.15141 0.60977 0.19305 1.00000
O11 O 0.19513 0.48190 0.85096 1.00000
O12 O 0.30846 0.47926 0.56240 1.00000
O13 O 0.77601 0.88020 0.18176 1.00000
O14 O 0.91760 0.95663 0.81115 1.00000
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