Sb5PIr3
Alexandria ALEXAlex-ID: agm050606355 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_432_spg10
SbPIr Sb2Ir
2024-09-25 02:24:59.238245
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050606355).
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 agm050606355
data_agm050606355
_cell_length_a 3.70340
_cell_length_b 6.51464
_cell_length_c 16.31787
_cell_angle_alpha 88.35516
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 393.52789
_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
Sb1 Sb 0.50000 0.85844 0.23533 1.00000
Sb2 Sb 0.50000 0.86261 0.89933 1.00000
Sb3 Sb 0.50000 0.85790 0.56759 1.00000
Sb4 Sb 0.00000 0.62929 0.07107 1.00000
Sb5 Sb 0.00000 0.62726 0.39141 1.00000
Sb6 Sb 0.00000 0.37274 0.60859 1.00000
Sb7 Sb 0.00000 0.37071 0.92893 1.00000
Sb8 Sb 0.50000 0.13739 0.10067 1.00000
Sb9 Sb 0.50000 0.14210 0.43241 1.00000
Sb10 Sb 0.50000 0.14156 0.76467 1.00000
P1 P 0.00000 0.63758 0.73354 1.00000
P2 P 0.00000 0.36242 0.26646 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.00000 0.02251 0.32813 1.00000
Ir3 Ir 0.00000 0.97749 0.67187 1.00000
Ir4 Ir 0.50000 0.48112 0.18243 1.00000
Ir5 Ir 0.50000 0.50000 0.50000 1.00000
Ir6 Ir 0.50000 0.51888 0.81757 1.00000
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