As4Ir3
Alexandria ALEXAlex-ID: agm005487537 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4_106_spg139
As2Ir Ir
2023-03-17 22:32:49.523663
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487537).
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 agm005487537
data_agm005487537
_cell_length_a 10.16238
_cell_length_b 10.16238
_cell_length_c 10.16238
_cell_angle_alpha 160.37036
_cell_angle_beta 160.37036
_cell_angle_gamma 27.89975
_cell_volume 118.38930
_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
As1 As 0.83174 0.83174 0.00000 1.00000
As2 As 0.16826 0.16826 0.00000 1.00000
As3 As 0.56666 0.56666 0.00000 1.00000
As4 As 0.43334 0.43334 0.00000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.70438 0.70438 0.00000 1.00000
Ir3 Ir 0.29562 0.29562 0.00000 1.00000
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