Sc3Bi2As
Alexandria ALEXAlex-ID: agm005759039 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Sc4BiAs3 ScBi
2023-08-24 18:45:51.603162
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759039).
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 agm005759039
data_agm005759039
_cell_length_a 7.18680
_cell_length_b 7.18680
_cell_length_c 12.98968
_cell_angle_alpha 100.69606
_cell_angle_beta 100.69607
_cell_angle_gamma 109.21313
_cell_volume 600.13965
_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 0.16304 0.68346 0.82399 1.00000
Sc2 Sc 0.66096 0.14053 0.82399 1.00000
Sc3 Sc 0.08696 0.06654 0.67601 1.00000
Sc4 Sc 0.58904 0.60947 0.67601 1.00000
Sc5 Sc 0.02609 0.52609 0.50000 1.00000
Sc6 Sc 0.47391 0.97391 0.50000 1.00000
Sc7 Sc 0.39053 0.41096 0.32399 1.00000
Sc8 Sc 0.93346 0.91304 0.32399 1.00000
Sc9 Sc 0.85947 0.33904 0.17601 1.00000
Sc10 Sc 0.31654 0.83696 0.17601 1.00000
Sc11 Sc 0.22391 0.22391 1.00000 1.00000
Sc12 Sc 0.77609 0.77609 0.00000 1.00000
Bi1 Bi 0.99729 0.49729 0.99458 1.00000
Bi2 Bi 0.42005 0.42005 0.84011 1.00000
Bi3 Bi 0.82995 0.32995 0.65989 1.00000
Bi4 Bi 0.25271 0.25271 0.50542 1.00000
Bi5 Bi 0.74729 0.74729 0.49458 1.00000
Bi6 Bi 0.67005 0.17005 0.34011 1.00000
Bi7 Bi 0.57995 0.57995 0.15989 1.00000
Bi8 Bi 0.50271 0.00271 0.00542 1.00000
As1 As 0.91647 0.91647 0.83293 1.00000
As2 As 0.33353 0.83353 0.66707 1.00000
As3 As 0.16647 0.66647 0.33293 1.00000
As4 As 0.08353 0.08353 0.16707 1.00000
