BaHf(PS4)2
Alexandria ALEXAlex-ID: agm004883383 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_320_spg147
HfS3 P2S7 BaPS3 Hf(PS3)2
2023-01-06 16:43:34.981540
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004883383).
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 agm004883383
data_agm004883383
_cell_length_a 6.06578
_cell_length_b 6.06578
_cell_length_c 8.88403
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 283.08260
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
P1 P 0.66667 0.33333 0.25902 1.00000
P2 P 0.33333 0.66667 0.74098 1.00000
S1 S 0.33333 0.66667 0.96585 1.00000
S2 S 0.33758 0.33347 0.32723 1.00000
S3 S 0.66653 0.00411 0.32723 1.00000
S4 S 0.66667 0.33333 0.03415 1.00000
S5 S 0.33347 0.99589 0.67277 1.00000
S6 S 0.66242 0.66653 0.67277 1.00000
S7 S 0.00411 0.33758 0.67277 1.00000
S8 S 0.99589 0.66242 0.32723 1.00000
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