Sc3As2P
Alexandria ALEXAlex-ID: agm005652745 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
ScAs ScP
2023-08-24 08:54:39.724870
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652745).
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 agm005652745
data_agm005652745
_cell_length_a 6.64874
_cell_length_b 6.64874
_cell_length_c 12.13416
_cell_angle_alpha 100.53142
_cell_angle_beta 100.53142
_cell_angle_gamma 109.44249
_cell_volume 479.81568
_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 0.16554 0.67164 0.83061 1.00000
Sc2 Sc 0.66508 0.15897 0.83061 1.00000
Sc3 Sc 0.08446 0.07836 0.66939 1.00000
Sc4 Sc 0.58492 0.59103 0.66939 1.00000
Sc5 Sc 0.00703 0.50703 0.50000 1.00000
Sc6 Sc 0.49297 0.99297 0.50000 1.00000
Sc7 Sc 0.40897 0.41508 0.33061 1.00000
Sc8 Sc 0.92164 0.91554 0.33061 1.00000
Sc9 Sc 0.84103 0.33492 0.16939 1.00000
Sc10 Sc 0.32836 0.83446 0.16939 1.00000
Sc11 Sc 0.24297 0.24297 0.00000 1.00000
Sc12 Sc 0.75703 0.75703 0.00000 1.00000
As1 As 0.99944 0.49944 0.99888 1.00000
As2 As 0.41734 0.41734 0.83468 1.00000
As3 As 0.83266 0.33266 0.66532 1.00000
As4 As 0.25056 0.25056 0.50112 1.00000
As5 As 0.74944 0.74944 0.49888 1.00000
As6 As 0.66734 0.16734 0.33468 1.00000
As7 As 0.58266 0.58266 0.16532 1.00000
As8 As 0.50056 0.00056 0.00112 1.00000
P1 P 0.91667 0.91667 0.83333 1.00000
P2 P 0.33333 0.83333 0.66667 1.00000
P3 P 0.16667 0.66667 0.33333 1.00000
P4 P 0.08333 0.08333 0.16667 1.00000
