HfSc3Al4
Alexandria ALEXAlex-ID: agm005995398 · Space group: Pmma (#51)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_266_spg51
ScAl HfAl
2023-09-14 04:06:29.023352
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995398).
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 agm005995398
data_agm005995398
_cell_length_a 5.07383
_cell_length_b 6.21862
_cell_length_c 9.71588
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 306.55751
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.00000 0.00000 0.50000 1.00000
Sc3 Sc 0.62191 0.00000 0.75000 1.00000
Sc4 Sc 0.37809 0.00000 0.25000 1.00000
Sc5 Sc 0.62524 0.50000 0.75000 1.00000
Sc6 Sc 0.37476 0.50000 0.25000 1.00000
Hf1 Hf 0.00000 0.50000 0.00000 1.00000
Hf2 Hf 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.50000 0.74636 0.00000 1.00000
Al2 Al 0.50000 0.74636 0.50000 1.00000
Al3 Al 0.50000 0.25364 0.00000 1.00000
Al4 Al 0.50000 0.25364 0.50000 1.00000
Al5 Al 0.13554 0.74699 0.75000 1.00000
Al6 Al 0.86446 0.74699 0.25000 1.00000
Al7 Al 0.86446 0.25301 0.25000 1.00000
Al8 Al 0.13554 0.25301 0.75000 1.00000
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