ThTaSi2Ir
Alexandria ALEXAlex-ID: agm005018957 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1563_spg119
Th3(SiIr)4 Ta5Si3 Th2Si3Ir
2022-08-04 18:24:08.599848
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005018957).
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 agm005018957
data_agm005018957
_cell_length_a 4.14654
_cell_length_b 4.14654
_cell_length_c 6.13534
_cell_angle_alpha 109.75037
_cell_angle_beta 109.75037
_cell_angle_gamma 90.00000
_cell_volume 92.66417
_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
Th1 Th 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.25000 0.75000 0.50000 1.00000
Si1 Si 0.61280 0.61280 0.22561 1.00000
Si2 Si 0.38720 0.38720 0.77439 1.00000
Ir1 Ir 0.75000 0.25000 0.50000 1.00000
