Ac3Ir2S
Alexandria ALEXAlex-ID: agm005757749 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
Ac3IrS2 AcIr
2023-08-25 05:12:58.975930
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757749).
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 agm005757749
data_agm005757749
_cell_length_a 6.13487
_cell_length_b 8.71042
_cell_length_c 12.96623
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99302
_cell_volume 692.87996
_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
Ac1 Ac 0.25033 0.63818 0.58804 1.00000
Ac2 Ac 0.25033 0.13818 0.91196 1.00000
Ac3 Ac 0.24999 0.62017 0.91477 1.00000
Ac4 Ac 0.24999 0.12017 0.58523 1.00000
Ac5 Ac 0.24956 0.62365 0.25163 1.00000
Ac6 Ac 0.24956 0.12365 0.24837 1.00000
Ac7 Ac 0.75044 0.87635 0.75163 1.00000
Ac8 Ac 0.75044 0.37635 0.74837 1.00000
Ac9 Ac 0.75001 0.87983 0.41477 1.00000
Ac10 Ac 0.75001 0.37983 0.08523 1.00000
Ac11 Ac 0.74967 0.86182 0.08804 1.00000
Ac12 Ac 0.74967 0.36182 0.41196 1.00000
Ir1 Ir 0.25042 0.87985 0.75912 1.00000
Ir2 Ir 0.25042 0.37985 0.74088 1.00000
Ir3 Ir 0.25002 0.86890 0.41771 1.00000
Ir4 Ir 0.25002 0.36890 0.08229 1.00000
Ir5 Ir 0.74998 0.63110 0.91771 1.00000
Ir6 Ir 0.74998 0.13110 0.58229 1.00000
Ir7 Ir 0.74958 0.62015 0.25912 1.00000
Ir8 Ir 0.74958 0.12015 0.24088 1.00000
S1 S 0.24963 0.87945 0.08182 1.00000
S2 S 0.24963 0.37945 0.41818 1.00000
S3 S 0.75037 0.62055 0.58182 1.00000
S4 S 0.75037 0.12055 0.91818 1.00000
