Pm3Si2Pd
Alexandria ALEXAlex-ID: agm005674277 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2603_spg62
PmSi PmPd
2023-08-24 22:58:36.013193
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674277).
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 agm005674277
data_agm005674277
_cell_length_a 4.32956
_cell_length_b 11.63288
_cell_length_c 11.76175
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 592.38365
_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
Pm1 Pm 0.25000 0.37506 0.05578 1.00000
Pm2 Pm 0.75000 0.62494 0.94422 1.00000
Pm3 Pm 0.75000 0.87506 0.44422 1.00000
Pm4 Pm 0.25000 0.12494 0.55578 1.00000
Pm5 Pm 0.25000 0.69227 0.21005 1.00000
Pm6 Pm 0.75000 0.30773 0.78995 1.00000
Pm7 Pm 0.75000 0.19227 0.28995 1.00000
Pm8 Pm 0.25000 0.80773 0.71005 1.00000
Pm9 Pm 0.25000 0.43885 0.37862 1.00000
Pm10 Pm 0.75000 0.56115 0.62138 1.00000
Pm11 Pm 0.75000 0.93885 0.12138 1.00000
Pm12 Pm 0.25000 0.06115 0.87862 1.00000
Si1 Si 0.25000 0.68724 0.47924 1.00000
Si2 Si 0.75000 0.31276 0.52076 1.00000
Si3 Si 0.75000 0.18724 0.02076 1.00000
Si4 Si 0.25000 0.81276 0.97924 1.00000
Si5 Si 0.25000 0.00208 0.30928 1.00000
Si6 Si 0.75000 0.99792 0.69072 1.00000
Si7 Si 0.75000 0.50208 0.19072 1.00000
Si8 Si 0.25000 0.49792 0.80928 1.00000
Pd1 Pd 0.25000 0.13008 0.12885 1.00000
Pd2 Pd 0.75000 0.86992 0.87115 1.00000
Pd3 Pd 0.75000 0.63008 0.37115 1.00000
Pd4 Pd 0.25000 0.36992 0.62885 1.00000
