TiPIr
Alexandria ALEXAlex-ID: agm002233765 · Space group: I4_1md (#109)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_13_spg8
TiPIr
2023-03-29 16:47:33.049764
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002233765).
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 agm002233765
data_agm002233765
_cell_length_a 3.50124
_cell_length_b 3.50223
_cell_length_c 7.95316
_cell_angle_alpha 102.72646
_cell_angle_beta 102.72274
_cell_angle_gamma 90.01867
_cell_volume 92.66910
_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
P1 P 0.31810 0.81814 0.63658 1.00000
P2 P 0.56813 0.56808 0.13656 1.00000
Ir1 Ir 0.41551 0.41550 0.83103 1.00000
Ir2 Ir 0.16552 0.66553 0.33108 1.00000
Ti1 Ti 0.75911 0.25879 0.51751 1.00000
Ti2 Ti 0.00880 0.00913 0.01755 1.00000
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