CaFe3(AsO4)3
Alexandria ALEXAlex-ID: agm020641981 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D12_24_spg74
CaFe3(AsO4)3
2024-07-22 18:37:27.265950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020641981).
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 agm020641981
data_agm020641981
_cell_length_a 9.42700
_cell_length_b 9.42700
_cell_length_c 9.42700
_cell_angle_alpha 137.88414
_cell_angle_beta 110.80480
_cell_angle_gamma 84.43497
_cell_volume 506.33516
_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 0.25000 0.82640 0.57640 1.00000
Ca2 Ca 0.75000 0.17360 0.42360 1.00000
Fe1 Fe 0.11592 0.61592 0.00000 1.00000
Fe2 Fe 0.38408 0.38408 0.50000 1.00000
Fe3 Fe 0.61592 0.61592 0.50000 1.00000
Fe4 Fe 0.88408 0.38408 0.00000 1.00000
Fe5 Fe 0.50000 0.50000 0.00000 1.00000
Fe6 Fe 0.00000 0.00000 0.00000 1.00000
As1 As 0.25000 0.32318 0.07318 1.00000
As2 As 0.75000 0.67682 0.92682 1.00000
As3 As 0.32552 0.82552 0.00000 1.00000
As4 As 0.17448 0.17448 0.50000 1.00000
As5 As 0.82552 0.82552 0.50000 1.00000
As6 As 0.67448 0.17448 0.00000 1.00000
O1 O 0.15166 0.07251 0.92085 1.00000
O2 O 0.84834 0.92749 0.07915 1.00000
O3 O 0.65166 0.73081 0.07915 1.00000
O4 O 0.34834 0.26919 0.92085 1.00000
O5 O 0.12852 0.49047 0.11899 1.00000
O6 O 0.62852 0.50953 0.63806 1.00000
O7 O 0.87148 0.50953 0.88101 1.00000
O8 O 0.37148 0.49047 0.36194 1.00000
O9 O 0.44724 0.08517 0.24720 1.00000
O10 O 0.16203 0.91483 0.36207 1.00000
O11 O 0.94724 0.70004 0.36207 1.00000
O12 O 0.66203 0.29996 0.24720 1.00000
O13 O 0.55276 0.91483 0.75280 1.00000
O14 O 0.83797 0.08517 0.63793 1.00000
O15 O 0.05276 0.29996 0.63793 1.00000
O16 O 0.33797 0.70004 0.75280 1.00000
O17 O 0.12426 0.79044 0.93622 1.00000
O18 O 0.14579 0.20956 0.33383 1.00000
O19 O 0.62426 0.68804 0.33383 1.00000
O20 O 0.64579 0.31196 0.93622 1.00000
O21 O 0.87574 0.20956 0.06378 1.00000
O22 O 0.85421 0.79044 0.66617 1.00000
O23 O 0.37574 0.31196 0.66617 1.00000
O24 O 0.35421 0.68804 0.06378 1.00000
