PmIn2Ir
Alexandria ALEXAlex-ID: agm005691898 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
PmInIr PmIn5Ir
2023-07-12 04:39:28.915159
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691898).
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 agm005691898
data_agm005691898
_cell_length_a 5.64792
_cell_length_b 8.12870
_cell_length_c 16.04356
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 736.56401
_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
Pm1 Pm 0.45920 0.25000 0.14075 1.00000
Pm2 Pm 0.95920 0.75000 0.35925 1.00000
Pm3 Pm 0.54080 0.75000 0.85925 1.00000
Pm4 Pm 0.04080 0.25000 0.64075 1.00000
Pm5 Pm 0.74074 0.25000 0.39619 1.00000
Pm6 Pm 0.24074 0.75000 0.10381 1.00000
Pm7 Pm 0.25926 0.75000 0.60381 1.00000
Pm8 Pm 0.75926 0.25000 0.89619 1.00000
In1 In 0.96954 0.04964 0.21423 1.00000
In2 In 0.46954 0.95036 0.28577 1.00000
In3 In 0.03046 0.54964 0.78577 1.00000
In4 In 0.53046 0.45036 0.71423 1.00000
In5 In 0.03046 0.95036 0.78577 1.00000
In6 In 0.53046 0.04964 0.71423 1.00000
In7 In 0.96954 0.45036 0.21423 1.00000
In8 In 0.46954 0.54964 0.28577 1.00000
In9 In 0.74842 0.55036 0.03748 1.00000
In10 In 0.24842 0.44964 0.46252 1.00000
In11 In 0.25158 0.05036 0.96252 1.00000
In12 In 0.75158 0.94964 0.53748 1.00000
In13 In 0.25158 0.44964 0.96252 1.00000
In14 In 0.75158 0.55036 0.53748 1.00000
In15 In 0.74842 0.94964 0.03748 1.00000
In16 In 0.24842 0.05036 0.46252 1.00000
Ir1 Ir 0.24476 0.25000 0.31914 1.00000
Ir2 Ir 0.74476 0.75000 0.18086 1.00000
Ir3 Ir 0.75524 0.75000 0.68086 1.00000
Ir4 Ir 0.25524 0.25000 0.81914 1.00000
Ir5 Ir 0.97543 0.25000 0.07065 1.00000
Ir6 Ir 0.47543 0.75000 0.42935 1.00000
Ir7 Ir 0.02457 0.75000 0.92935 1.00000
Ir8 Ir 0.52457 0.25000 0.57065 1.00000
