Na5HfS5
Alexandria ALEXAlex-ID: agm003673401 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C5_41_spg12
Na2HfS3 Na2S NaS
2022-04-09 15:02:42.461047
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673401).
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 agm003673401
data_agm003673401
_cell_length_a 5.34922
_cell_length_b 7.12169
_cell_length_c 7.82463
_cell_angle_alpha 106.79501
_cell_angle_beta 90.00000
_cell_angle_gamma 112.05883
_cell_volume 262.49354
_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 0.69784 0.39567 0.32483 1.00000
Na2 Na 0.68319 0.36637 0.86143 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.31681 0.63363 0.13857 1.00000
Na5 Na 0.30216 0.60433 0.67517 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
S1 S 0.86248 0.72496 0.16443 1.00000
S2 S 0.85249 0.70498 0.69627 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.14751 0.29502 0.30373 1.00000
S5 S 0.13752 0.27504 0.83557 1.00000
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