Y2ScAs3
Alexandria ALEXAlex-ID: agm005643498 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_103_spg139
ScAs YAs
2023-08-29 21:36:21.331351
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643498).
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 agm005643498
data_agm005643498
_cell_length_a 4.06903
_cell_length_b 4.06904
_cell_length_c 8.98177
_cell_angle_alpha 103.09311
_cell_angle_beta 103.09238
_cell_angle_gamma 89.99634
_cell_volume 140.87447
_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
Y1 Y 0.10068 0.10194 0.20671 1.00000
Y2 Y 0.76792 0.76920 0.54120 1.00000
Sc1 Sc 0.43408 0.43592 0.87396 1.00000
As1 As 0.93406 0.93594 0.87397 1.00000
As2 As 0.27195 0.27322 0.54925 1.00000
As3 As 0.59666 0.59792 0.19866 1.00000
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