Sc2UAs3
Alexandria ALEXAlex-ID: agm005652801 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_935_spg12
ScUAs2 ScAs
2023-08-24 17:49:52.494953
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652801).
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 agm005652801
data_agm005652801
_cell_length_a 6.81840
_cell_length_b 6.81840
_cell_length_c 6.87998
_cell_angle_alpha 99.52654
_cell_angle_beta 99.52656
_cell_angle_gamma 119.99112
_cell_volume 261.41450
_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 0.83334 0.16666 0.50000 1.00000
Sc2 Sc 0.33333 0.66667 0.00000 1.00000
Sc3 Sc 0.16592 0.83407 0.50000 1.00000
Sc4 Sc 0.50075 0.49925 0.50000 1.00000
U1 U 0.99953 0.00047 1.00000 1.00000
U2 U 0.66713 0.33287 0.00000 1.00000
As1 As 0.57431 0.90764 0.73955 1.00000
As2 As 0.09235 0.42569 0.26045 1.00000
As3 As 0.91947 0.58104 0.74207 1.00000
As4 As 0.24771 0.25280 0.74207 1.00000
As5 As 0.41896 0.08053 0.25793 1.00000
As6 As 0.74720 0.75229 0.25793 1.00000
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