Sc3(PIr)4
Alexandria ALEXAlex-ID: agm005702034 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_1_spg71
ScPIr Sc5P7Ir9 P2Ir
2023-06-29 21:50:26.831283
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702034).
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 agm005702034
data_agm005702034
_cell_length_a 3.89111
_cell_length_b 6.83310
_cell_length_c 7.47506
_cell_angle_alpha 117.19757
_cell_angle_beta 105.08621
_cell_angle_gamma 90.00000
_cell_volume 169.03721
_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
Sc1 Sc 0.11856 0.11856 0.23712 1.00000
Sc2 Sc 0.88144 0.88144 0.76288 1.00000
Sc3 Sc 0.00000 0.50000 0.00000 1.00000
P1 P 0.22053 0.72053 0.44106 1.00000
P2 P 0.77947 0.27947 0.55894 1.00000
P3 P 0.50000 0.80726 1.00000 1.00000
P4 P 0.50000 0.19274 0.00000 1.00000
Ir1 Ir 0.32782 0.12177 0.65563 1.00000
Ir2 Ir 0.67218 0.46614 0.34437 1.00000
Ir3 Ir 0.67218 0.87823 0.34437 1.00000
Ir4 Ir 0.32782 0.53386 0.65563 1.00000
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