Na2HfSe3
Alexandria ALEXAlex-ID: agm033368410 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Na2HfSe3
2024-10-14 10:12:23.495319
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033368410).
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 agm033368410
data_agm033368410
_cell_length_a 13.38704
_cell_length_b 12.77263
_cell_length_c 7.10650
_cell_angle_alpha 79.06735
_cell_angle_beta 69.51891
_cell_angle_gamma 31.41375
_cell_volume 578.34451
_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 0.50174 0.50174 0.99826 1.00000
Na2 Na 0.57761 0.57761 0.42239 1.00000
Na3 Na 0.67239 0.67239 0.82761 1.00000
Na4 Na 0.74826 0.74826 0.25174 1.00000
Na5 Na 0.25174 0.25174 0.74826 1.00000
Na6 Na 0.82761 0.82761 0.67239 1.00000
Na7 Na 0.42239 0.42239 0.57761 1.00000
Na8 Na 0.99826 0.99826 0.50174 1.00000
Hf1 Hf 0.08485 0.08485 0.91515 1.00000
Hf2 Hf 0.16515 0.16515 0.33485 1.00000
Hf3 Hf 0.33485 0.33485 0.16515 1.00000
Hf4 Hf 0.91515 0.91515 0.08485 1.00000
Se1 Se 0.31661 0.86505 0.15274 1.00000
Se2 Se 0.86505 0.31661 0.66560 1.00000
Se3 Se 0.93339 0.38495 0.09726 1.00000
Se4 Se 0.38495 0.93339 0.58440 1.00000
Se5 Se 0.46495 0.03505 0.03505 1.00000
Se6 Se 0.03505 0.46495 0.46495 1.00000
Se7 Se 0.58440 0.09726 0.38495 1.00000
Se8 Se 0.09726 0.58440 0.93339 1.00000
Se9 Se 0.66560 0.15274 0.86505 1.00000
Se10 Se 0.15274 0.66560 0.31661 1.00000
Se11 Se 0.78505 0.21495 0.21495 1.00000
Se12 Se 0.21495 0.78505 0.78505 1.00000
