Na4TaFe3(AsO4)6
Alexandria ALEXAlex-ID: agm011012159 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D6E24_2_spg1
TaAsO5 Na3Fe2(AsO4)3 NaFeAs2O7
2024-09-22 14:59:24.284879
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011012159).
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 agm011012159
data_agm011012159
_cell_length_a 9.09752
_cell_length_b 9.11351
_cell_length_c 9.15410
_cell_angle_alpha 60.84617
_cell_angle_beta 60.59962
_cell_angle_gamma 60.12319
_cell_volume 542.97077
_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
Na1 Na 0.62811 0.88386 0.24202 1.00000
Na2 Na 0.24515 0.63596 0.22086 1.00000
Na3 Na 0.50651 0.48640 0.50714 1.00000
Na4 Na 0.98472 0.03758 0.00807 1.00000
Ta1 Ta 0.13732 0.14205 0.57934 1.00000
Fe1 Fe 0.35940 0.35100 0.93106 1.00000
Fe2 Fe 0.85668 0.85056 0.44186 1.00000
Fe3 Fe 0.64879 0.64612 0.05966 1.00000
As1 As 0.96221 0.53377 0.24956 1.00000
As2 As 0.24370 0.96986 0.23960 1.00000
As3 As 0.54147 0.24773 0.24703 1.00000
As4 As 0.74463 0.03345 0.76284 1.00000
As5 As 0.46635 0.74397 0.75151 1.00000
As6 As 0.04334 0.47084 0.74146 1.00000
O1 O 0.26348 0.15090 0.05710 1.00000
O2 O 0.52287 0.23545 0.07654 1.00000
O3 O 0.16761 0.49865 0.08984 1.00000
O4 O 0.02979 0.61783 0.53772 1.00000
O5 O 0.81713 0.97312 0.58452 1.00000
O6 O 0.63002 0.79827 0.55624 1.00000
O7 O 0.71761 0.86200 0.95829 1.00000
O8 O 0.47314 0.73976 0.93749 1.00000
O9 O 0.84633 0.50458 0.91130 1.00000
O10 O 0.98924 0.36509 0.44599 1.00000
O11 O 0.19255 0.01693 0.42551 1.00000
O12 O 0.35762 0.20569 0.43297 1.00000
O13 O 0.22371 0.46650 0.75766 1.00000
O14 O 0.56326 0.22395 0.75119 1.00000
O15 O 0.46177 0.55374 0.76490 1.00000
O16 O 0.08148 0.91807 0.25099 1.00000
O17 O 0.73669 0.07700 0.26657 1.00000
O18 O 0.92103 0.73830 0.25301 1.00000
O19 O 0.77427 0.54107 0.24241 1.00000
O20 O 0.43108 0.77916 0.25020 1.00000
O21 O 0.52960 0.44514 0.23783 1.00000
O22 O 0.91731 0.07806 0.75067 1.00000
O23 O 0.26319 0.91673 0.73507 1.00000
O24 O 0.08334 0.26084 0.74399 1.00000
