CaSn2Pd
Alexandria ALEXAlex-ID: agm005679446 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
CaSn2Pd
2023-07-11 22:54:58.499322
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679446).
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 agm005679446
data_agm005679446
_cell_length_a 6.05680
_cell_length_b 7.43794
_cell_length_c 16.91380
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 761.96846
_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
Ca1 Ca 0.48085 0.25000 0.14299 1.00000
Ca2 Ca 0.98085 0.75000 0.35701 1.00000
Ca3 Ca 0.51915 0.75000 0.85701 1.00000
Ca4 Ca 0.01915 0.25000 0.64299 1.00000
Ca5 Ca 0.74133 0.25000 0.38922 1.00000
Ca6 Ca 0.24133 0.75000 0.11078 1.00000
Ca7 Ca 0.25867 0.75000 0.61078 1.00000
Ca8 Ca 0.75867 0.25000 0.88922 1.00000
Sn1 Sn 0.97820 0.04735 0.21791 1.00000
Sn2 Sn 0.47820 0.95265 0.28209 1.00000
Sn3 Sn 0.02180 0.54735 0.78209 1.00000
Sn4 Sn 0.52180 0.45265 0.71791 1.00000
Sn5 Sn 0.02180 0.95265 0.78209 1.00000
Sn6 Sn 0.52180 0.04735 0.71791 1.00000
Sn7 Sn 0.97820 0.45265 0.21791 1.00000
Sn8 Sn 0.47820 0.54735 0.28209 1.00000
Sn9 Sn 0.74564 0.54319 0.03007 1.00000
Sn10 Sn 0.24564 0.45681 0.46993 1.00000
Sn11 Sn 0.25436 0.04319 0.96993 1.00000
Sn12 Sn 0.75436 0.95681 0.53007 1.00000
Sn13 Sn 0.25436 0.45681 0.96993 1.00000
Sn14 Sn 0.75436 0.54319 0.53007 1.00000
Sn15 Sn 0.74564 0.95681 0.03007 1.00000
Sn16 Sn 0.24564 0.04319 0.46993 1.00000
Pd1 Pd 0.22399 0.25000 0.33581 1.00000
Pd2 Pd 0.72399 0.75000 0.16419 1.00000
Pd3 Pd 0.77601 0.75000 0.66419 1.00000
Pd4 Pd 0.27601 0.25000 0.83581 1.00000
Pd5 Pd 0.00600 0.25000 0.07892 1.00000
Pd6 Pd 0.50600 0.75000 0.42108 1.00000
Pd7 Pd 0.99400 0.75000 0.92108 1.00000
Pd8 Pd 0.49400 0.25000 0.57892 1.00000
