Te3Pd2I
Alexandria ALEXAlex-ID: agm005691998 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2412_spg12
Te2Pd TePdI
2023-08-24 03:40:33.463433
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691998).
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 agm005691998
data_agm005691998
_cell_length_a 8.36273
_cell_length_b 8.05823
_cell_length_c 5.87519
_cell_angle_alpha 89.99996
_cell_angle_beta 83.31937
_cell_angle_gamma 118.80242
_cell_volume 343.87007
_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
Te1 Te 0.20041 0.36219 0.78689 1.00000
Te2 Te 0.20041 0.83821 0.78689 1.00000
Te3 Te 0.69519 0.84760 0.78912 1.00000
Te4 Te 0.30481 0.15240 0.21088 1.00000
Te5 Te 0.79959 0.63781 0.21311 1.00000
Te6 Te 0.79959 0.16179 0.21311 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.00000 0.50000 0.00000 1.00000
Pd3 Pd 0.50000 0.50000 0.00000 1.00000
Pd4 Pd 0.50000 0.00000 0.00000 1.00000
I1 I 0.34309 0.67155 0.35808 1.00000
I2 I 0.65691 0.32845 0.64192 1.00000
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