KNd2Se2O8F3
Alexandria ALEXAlex-ID: agm010743152 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E8_6_spg15
KNd(SeO4)2 NdF3
2025-02-21 19:48:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010743152).
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 agm010743152
data_agm010743152
_cell_length_a 8.91954
_cell_length_b 8.91954
_cell_length_c 8.52178
_cell_angle_alpha 67.75500
_cell_angle_beta 112.24500
_cell_angle_gamma 132.12282
_cell_volume 457.69822
_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
K1 K 0.38854 0.38854 0.75000 1.00000
K2 K 0.61146 0.61146 0.25000 1.00000
Nd1 Nd 0.20235 0.97258 0.45624 1.00000
Nd2 Nd 0.97258 0.20235 0.04376 1.00000
Nd3 Nd 0.02742 0.79765 0.95624 1.00000
Nd4 Nd 0.79765 0.02742 0.54376 1.00000
Se1 Se 0.59857 0.22978 0.16239 1.00000
Se2 Se 0.40143 0.77022 0.83761 1.00000
Se3 Se 0.22978 0.59857 0.33761 1.00000
Se4 Se 0.77022 0.40143 0.66239 1.00000
O1 O 0.15687 0.54862 0.13954 1.00000
O2 O 0.61475 0.89500 0.98016 1.00000
O3 O 0.10500 0.38525 0.48016 1.00000
O4 O 0.16810 0.75086 0.30173 1.00000
O5 O 0.28412 0.51872 0.90490 1.00000
O6 O 0.84313 0.45138 0.86046 1.00000
O7 O 0.54862 0.15687 0.36046 1.00000
O8 O 0.71588 0.48128 0.09510 1.00000
O9 O 0.89500 0.61475 0.51984 1.00000
O10 O 0.24914 0.83190 0.80173 1.00000
O11 O 0.51872 0.28412 0.59510 1.00000
O12 O 0.75086 0.16810 0.19827 1.00000
O13 O 0.48128 0.71588 0.40490 1.00000
O14 O 0.38525 0.10500 0.01984 1.00000
O15 O 0.45138 0.84313 0.63954 1.00000
O16 O 0.83190 0.24914 0.69827 1.00000
F1 F 0.09435 0.01133 0.65250 1.00000
F2 F 0.98867 0.90565 0.15250 1.00000
F3 F 0.90565 0.98867 0.34750 1.00000
F4 F 0.01133 0.09435 0.84750 1.00000
F5 F 0.73864 0.73864 0.75000 1.00000
F6 F 0.26136 0.26136 0.25000 1.00000
