ScAs2
Alexandria ALEXAlex-ID: agm005481987 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_90_spg12
ScAs As
2023-03-21 20:19:49.568401
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005481987).
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 agm005481987
data_agm005481987
_cell_length_a 5.36348
_cell_length_b 5.36348
_cell_length_c 5.30323
_cell_angle_alpha 76.19926
_cell_angle_beta 76.19926
_cell_angle_gamma 51.76777
_cell_volume 115.54631
_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 0.98564 0.98564 0.47901 1.00000
Sc2 Sc 0.73615 0.73615 0.07668 1.00000
As1 As 0.07492 0.07492 0.93973 1.00000
As2 As 0.64730 0.64730 0.61565 1.00000
As3 As 0.36163 0.36163 0.27751 1.00000
As4 As 0.36102 0.36102 0.77809 1.00000
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