Sc3Pd2Se
Alexandria ALEXAlex-ID: agm018469853 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4533_spg2
ScPd ScSe
2025-04-14 07:32:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018469853).
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
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# CIF generated by HEAS from Alexandria entry agm018469853
data_agm018469853
_cell_length_a 6.97328
_cell_length_b 6.97328
_cell_length_c 9.85351
_cell_angle_alpha 89.93495
_cell_angle_beta 90.06505
_cell_angle_gamma 150.87673
_cell_volume 233.19400
_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
Sc1 Sc 0.67505 0.32495 0.15456 1.00000
Sc2 Sc 0.15217 0.84783 0.84783 1.00000
Sc3 Sc 0.94828 0.05172 0.16136 1.00000
Sc4 Sc 0.90024 0.09976 0.82690 1.00000
Sc5 Sc 0.89762 0.10238 0.49566 1.00000
Sc6 Sc 0.14811 0.85189 0.48287 1.00000
Pd1 Pd 0.31173 0.68827 0.01923 1.00000
Pd2 Pd 0.52261 0.47739 0.96429 1.00000
Pd3 Pd 0.52562 0.47438 0.36158 1.00000
Pd4 Pd 0.51736 0.48264 0.65842 1.00000
Se1 Se 0.30507 0.69493 0.31020 1.00000
Se2 Se 0.73753 0.26247 0.66065 1.00000
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