NdFeTe2BrO6
Alexandria ALEXAlex-ID: agm010909744 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E6_27_spg2
NdFeTe2BrO6
2025-01-08 18:25:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010909744).
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 agm010909744
data_agm010909744
_cell_length_a 7.38149
_cell_length_b 7.21732
_cell_length_c 8.96137
_cell_angle_alpha 110.85436
_cell_angle_beta 88.50805
_cell_angle_gamma 108.43252
_cell_volume 421.22860
_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
Nd1 Nd 0.87139 0.22228 0.52277 1.00000
Nd2 Nd 0.12861 0.77772 0.47723 1.00000
Fe1 Fe 0.13543 0.84747 0.93812 1.00000
Fe2 Fe 0.86457 0.15253 0.06188 1.00000
Te1 Te 0.48881 0.19557 0.83982 1.00000
Te2 Te 0.51119 0.80443 0.16018 1.00000
Te3 Te 0.27647 0.25133 0.30649 1.00000
Te4 Te 0.72353 0.74867 0.69351 1.00000
Br1 Br 0.83344 0.53507 0.17463 1.00000
Br2 Br 0.16656 0.46493 0.82537 1.00000
O1 O 0.34403 0.94122 0.12059 1.00000
O2 O 0.41788 0.77481 0.34885 1.00000
O3 O 0.86942 0.56962 0.58531 1.00000
O4 O 0.65597 0.05878 0.87941 1.00000
O5 O 0.87347 0.94170 0.60279 1.00000
O6 O 0.86213 0.83267 0.89657 1.00000
O7 O 0.27498 0.94212 0.74846 1.00000
O8 O 0.58212 0.22519 0.65115 1.00000
O9 O 0.72502 0.05788 0.25154 1.00000
O10 O 0.13058 0.43038 0.41469 1.00000
O11 O 0.13787 0.16733 0.10343 1.00000
O12 O 0.12653 0.05830 0.39721 1.00000
