Th5Zr3(As3Pd4)4
Alexandria ALEXAlex-ID: agm018406445 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C12D16_0_spg189
Th5Zr3(As3Pd4)4
2024-11-01 12:54:12.322447
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018406445).
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 agm018406445
data_agm018406445
_cell_length_a 13.65403
_cell_length_b 13.65403
_cell_length_c 4.13908
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 668.27598
_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 0.81109 0.81109 0.00000 1.00000
Th2 Th 0.18891 0.00000 0.00000 1.00000
Th3 Th 0.00000 0.18891 0.00000 1.00000
Th4 Th 0.66667 0.33333 0.50000 1.00000
Th5 Th 0.33333 0.66667 0.50000 1.00000
Zr1 Zr 0.44169 0.44169 0.50000 1.00000
Zr2 Zr 0.55831 0.00000 0.50000 1.00000
Zr3 Zr 0.00000 0.55831 0.50000 1.00000
As1 As 0.17641 0.17641 0.50000 1.00000
As2 As 0.82359 0.00000 0.50000 1.00000
As3 As 0.00000 0.82359 0.50000 1.00000
As4 As 0.83326 0.51476 0.00000 1.00000
As5 As 0.48524 0.31850 0.00000 1.00000
As6 As 0.68150 0.16674 0.00000 1.00000
As7 As 0.31850 0.48524 0.00000 1.00000
As8 As 0.16674 0.68150 0.00000 1.00000
As9 As 0.51476 0.83326 0.00000 1.00000
As10 As 0.63834 0.63834 0.50000 1.00000
As11 As 0.36166 0.00000 0.50000 1.00000
As12 As 0.00000 0.36166 0.50000 1.00000
Pd1 Pd 0.27807 0.27807 0.00000 1.00000
Pd2 Pd 0.72193 0.00000 0.00000 1.00000
Pd3 Pd 0.00000 0.72193 0.00000 1.00000
Pd4 Pd 0.81864 0.62591 0.50000 1.00000
Pd5 Pd 0.37409 0.19273 0.50000 1.00000
Pd6 Pd 0.80727 0.18136 0.50000 1.00000
Pd7 Pd 0.19273 0.37409 0.50000 1.00000
Pd8 Pd 0.18136 0.80727 0.50000 1.00000
Pd9 Pd 0.62591 0.81864 0.50000 1.00000
Pd10 Pd 0.64298 0.51893 0.00000 1.00000
Pd11 Pd 0.48107 0.12405 0.00000 1.00000
Pd12 Pd 0.87595 0.35702 0.00000 1.00000
Pd13 Pd 0.12405 0.48107 0.00000 1.00000
Pd14 Pd 0.35702 0.87595 0.00000 1.00000
Pd15 Pd 0.51893 0.64298 0.00000 1.00000
Pd16 Pd 0.00000 0.00000 0.50000 1.00000
