Hf2ScZnIr4
Alexandria ALEXAlex-ID: agm004802575 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_337_spg166
HfSc2Ir3 HfZnIr2 HfIr
2022-07-20 10:28:47.387844
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004802575).
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
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# CIF generated by HEAS from Alexandria entry agm004802575
data_agm004802575
_cell_length_a 4.53970
_cell_length_b 4.53970
_cell_length_c 7.87704
_cell_angle_alpha 73.25213
_cell_angle_beta 73.25213
_cell_angle_gamma 60.00000
_cell_volume 132.57731
_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 0.75415 0.75415 0.73755 1.00000
Hf2 Hf 0.24585 0.24585 0.26245 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.50000 0.50000 0.50000 1.00000
Ir1 Ir 0.37414 0.37414 0.87757 1.00000
Ir2 Ir 0.87677 0.87677 0.36969 1.00000
Ir3 Ir 0.12323 0.12323 0.63031 1.00000
Ir4 Ir 0.62586 0.62586 0.12243 1.00000
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