ScTiIr
Alexandria ALEXAlex-ID: agm005677142 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7266_spg189
Sc11Ir4 Sc5Ir3 Ti2Ir
2023-06-18 10:09:37.317709
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677142).
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 agm005677142
data_agm005677142
_cell_length_a 6.58482
_cell_length_b 7.90415
_cell_length_c 7.90415
_cell_angle_alpha 67.25012
_cell_angle_beta 65.38353
_cell_angle_gamma 65.38353
_cell_volume 328.50357
_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 0.17634 0.03847 0.53847 1.00000
Sc2 Sc 0.75328 0.96153 0.46153 1.00000
Sc3 Sc 0.33034 0.75001 0.25001 1.00000
Sc4 Sc 0.33036 0.24999 0.74999 1.00000
Sc5 Sc 0.75337 0.46152 0.96152 1.00000
Sc6 Sc 0.17642 0.53848 0.03848 1.00000
Ti1 Ti 0.00380 0.00000 1.00000 1.00000
Ti2 Ti 0.00380 0.50000 0.50000 1.00000
Ti3 Ti 0.75354 0.37457 0.37446 1.00000
Ti4 Ti 0.50257 0.62543 0.62554 1.00000
Ti5 Ti 0.50257 0.12554 0.12543 1.00000
Ti6 Ti 0.75354 0.87446 0.87457 1.00000
Ir1 Ir 0.75286 0.25001 0.75001 1.00000
Ir2 Ir 0.75289 0.74999 0.24999 1.00000
Ir3 Ir 0.08700 0.16650 0.16646 1.00000
Ir4 Ir 0.41996 0.83350 0.83354 1.00000
Ir5 Ir 0.41996 0.33354 0.33350 1.00000
Ir6 Ir 0.08700 0.66646 0.66650 1.00000
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