HfZrSc4
Alexandria ALEXAlex-ID: agm003736770 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1219_spg65
ZrSc2 Sc Hf2Sc
2022-04-18 23:43:50.415497
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003736770).
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 agm003736770
data_agm003736770
_cell_length_a 3.13978
_cell_length_b 7.40962
_cell_length_c 7.40953
_cell_angle_alpha 89.83827
_cell_angle_beta 89.99945
_cell_angle_gamma 89.99881
_cell_volume 172.37881
_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 0.00000 0.50000 0.50000 1.00000
Zr1 Zr 0.50000 0.00000 0.00000 1.00000
Sc1 Sc 0.50000 0.26468 0.73536 1.00000
Sc2 Sc 0.00001 0.76364 0.76360 1.00000
Sc3 Sc 0.99999 0.23636 0.23640 1.00000
Sc4 Sc 0.50000 0.73532 0.26464 1.00000
