Sc3Sb2Se
Alexandria ALEXAlex-ID: agm034209519 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
ScSb ScSe
2025-04-15 09:10:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034209519).
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 agm034209519
data_agm034209519
_cell_length_a 7.05994
_cell_length_b 7.05994
_cell_length_c 7.02221
_cell_angle_alpha 80.42676
_cell_angle_beta 99.57324
_cell_angle_gamma 60.16394
_cell_volume 286.41465
_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 0.65512 0.18524 0.49406 1.00000
Sc2 Sc 0.81476 0.34488 0.99406 1.00000
Sc3 Sc 0.00000 0.50000 0.50000 1.00000
Sc4 Sc 0.34488 0.81476 0.50594 1.00000
Sc5 Sc 0.50000 0.00000 0.00000 1.00000
Sc6 Sc 0.18524 0.65512 0.00594 1.00000
Sb1 Sb 0.91795 0.91795 0.25000 1.00000
Sb2 Sb 0.24493 0.24493 0.25000 1.00000
Sb3 Sb 0.08205 0.08205 0.75000 1.00000
Sb4 Sb 0.75507 0.75507 0.75000 1.00000
Se1 Se 0.58571 0.58571 0.25000 1.00000
Se2 Se 0.41429 0.41429 0.75000 1.00000
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