Hf5PaC6
Alexandria ALEXAlex-ID: agm006137352 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
PaC HfC
2023-08-20 23:29:47.785833
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006137352).
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 agm006137352
data_agm006137352
_cell_length_a 5.80662
_cell_length_b 5.80865
_cell_length_c 5.80657
_cell_angle_alpha 59.98817
_cell_angle_beta 80.41242
_cell_angle_gamma 70.54959
_cell_volume 159.91054
_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
C1 C 0.74550 0.08473 0.33753 1.00000
C2 C 0.25450 0.57774 0.33753 1.00000
C3 C 0.25227 0.25371 0.00000 1.00000
C4 C 0.74773 0.74629 1.00000 1.00000
C5 C 0.74550 0.42226 0.66247 1.00000
C6 C 0.25450 0.91527 0.66247 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.50000 0.16782 0.66436 1.00000
Hf2 Hf 1.00000 0.33349 0.33303 1.00000
Hf3 Hf 0.50000 0.50000 0.00000 1.00000
Hf4 Hf 0.00000 0.66651 0.66697 1.00000
Hf5 Hf 0.50000 0.83218 0.33564 1.00000
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