HfSc2As3
Alexandria ALEXAlex-ID: agm017646451 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_23_spg12
HfSc3As4 HfAs
2024-11-01 04:43:25.118297
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017646451).
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 agm017646451
data_agm017646451
_cell_length_a 6.68166
_cell_length_b 6.68166
_cell_length_c 6.68463
_cell_angle_alpha 80.45626
_cell_angle_beta 80.45626
_cell_angle_gamma 120.09860
_cell_volume 243.53947
_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
Hf1 Hf 0.33352 0.66648 0.50000 1.00000
Hf2 Hf 0.66648 0.33352 0.50000 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.00000 0.00000 0.50000 1.00000
Sc3 Sc 0.16589 0.83411 0.00000 1.00000
Sc4 Sc 0.83411 0.16589 0.00000 1.00000
As1 As 0.25131 0.25131 0.74864 1.00000
As2 As 0.74869 0.74869 0.25136 1.00000
As3 As 0.91699 0.58275 0.74900 1.00000
As4 As 0.58275 0.91699 0.74900 1.00000
As5 As 0.41725 0.08301 0.25100 1.00000
As6 As 0.08301 0.41725 0.25100 1.00000
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