ScRePt2
Alexandria ALEXAlex-ID: agm002887771 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_234_spg122
ScPt2 Re
2016-12-26 13:03:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002887771).
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 agm002887771
data_agm002887771
_cell_length_a 3.96567
_cell_length_b 3.96567
_cell_length_c 9.49717
_cell_angle_alpha 77.94903
_cell_angle_beta 77.94903
_cell_angle_gamma 90.00000
_cell_volume 142.69869
_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 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.25000 0.75000 0.50000 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
Re2 Re 0.75000 0.25000 0.50000 1.00000
Pt1 Pt 0.63394 0.12500 0.25000 1.00000
Pt2 Pt 0.11606 0.62500 0.25000 1.00000
Pt3 Pt 0.37500 0.36606 0.75000 1.00000
Pt4 Pt 0.87500 0.88394 0.75000 1.00000
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