Sc2PaSb3
Alexandria ALEXAlex-ID: agm005759465 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
ScPa3Sb5 Pa3Sb ScSb
2023-08-24 19:09:39.893048
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759465).
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 agm005759465
data_agm005759465
_cell_length_a 6.03235
_cell_length_b 8.46644
_cell_length_c 12.70175
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99876
_cell_volume 648.71076
_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 0.25042 0.87598 0.75629 1.00000
Sc2 Sc 0.25042 0.37598 0.74371 1.00000
Sc3 Sc 0.24991 0.87599 0.41451 1.00000
Sc4 Sc 0.24991 0.37599 0.08549 1.00000
Sc5 Sc 0.75009 0.62401 0.91451 1.00000
Sc6 Sc 0.75009 0.12401 0.58549 1.00000
Sc7 Sc 0.74958 0.62402 0.25629 1.00000
Sc8 Sc 0.74958 0.12402 0.24371 1.00000
Pa1 Pa 0.24974 0.87509 0.07753 1.00000
Pa2 Pa 0.24974 0.37509 0.42247 1.00000
Pa3 Pa 0.75026 0.62491 0.57753 1.00000
Pa4 Pa 0.75026 0.12491 0.92247 1.00000
Sb1 Sb 0.25028 0.63896 0.58844 1.00000
Sb2 Sb 0.25028 0.13896 0.91156 1.00000
Sb3 Sb 0.25011 0.61466 0.91267 1.00000
Sb4 Sb 0.25011 0.11466 0.58733 1.00000
Sb5 Sb 0.24960 0.62492 0.24983 1.00000
Sb6 Sb 0.24960 0.12492 0.25017 1.00000
Sb7 Sb 0.75040 0.87508 0.74983 1.00000
Sb8 Sb 0.75040 0.37508 0.75017 1.00000
Sb9 Sb 0.74989 0.88534 0.41267 1.00000
Sb10 Sb 0.74989 0.38534 0.08733 1.00000
Sb11 Sb 0.74972 0.86104 0.08844 1.00000
Sb12 Sb 0.74972 0.36104 0.41156 1.00000
