DyPIr3
Alexandria ALEXAlex-ID: agm005808670 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4_spg107
DyPIr3
2023-07-08 01:48:28.442649
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808670).
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 agm005808670
data_agm005808670
_cell_length_a 3.98685
_cell_length_b 3.98674
_cell_length_c 6.01277
_cell_angle_alpha 70.65031
_cell_angle_beta 70.64953
_cell_angle_gamma 89.99995
_cell_volume 84.42836
_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
Dy1 Dy 0.39652 0.20000 0.91244 1.00000
P1 P 0.02154 0.82505 0.66210 1.00000
Ir1 Ir 0.63876 0.94246 0.42746 1.00000
Ir2 Ir 0.13899 0.44224 0.42745 1.00000
Ir3 Ir 0.81195 0.61543 0.08169 1.00000
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