ZrSc4Ir5
Alexandria ALEXAlex-ID: agm060892913 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_70_spg2
ZrSc5Ir6 ZrIr
2025-01-21 21:02:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm060892913).
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 agm060892913
data_agm060892913
_cell_length_a 7.46799
_cell_length_b 7.46799
_cell_length_c 5.63587
_cell_angle_alpha 72.51022
_cell_angle_beta 107.48978
_cell_angle_gamma 144.88350
_cell_volume 171.59036
_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
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.20149 0.79851 0.30006 1.00000
Sc2 Sc 0.39834 0.60166 0.09339 1.00000
Sc3 Sc 0.60166 0.39834 0.90661 1.00000
Sc4 Sc 0.79851 0.20149 0.69994 1.00000
Ir1 Ir 0.19905 0.80095 0.79814 1.00000
Ir2 Ir 0.40085 0.59915 0.59924 1.00000
Ir3 Ir 0.59915 0.40085 0.40076 1.00000
Ir4 Ir 0.80095 0.19905 0.20186 1.00000
Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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