Sc2Cl
Alexandria ALEXAlex-ID: agm005509905 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_270_spg141
Sc2Cl3 Sc
2023-04-01 12:53:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005509905).
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 agm005509905
data_agm005509905
_cell_length_a 11.05394
_cell_length_b 11.05394
_cell_length_c 11.05394
_cell_angle_alpha 153.16926
_cell_angle_beta 153.16926
_cell_angle_gamma 38.30824
_cell_volume 274.71750
_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 0.73613 0.73613 0.00000 1.00000
Sc2 Sc 0.26387 0.26387 1.00000 1.00000
Sc3 Sc 0.98613 0.48613 0.50000 1.00000
Sc4 Sc 0.51387 0.01387 0.50000 1.00000
Sc5 Sc 0.58089 0.58089 0.00000 1.00000
Sc6 Sc 0.41911 0.41911 1.00000 1.00000
Sc7 Sc 0.83089 0.33089 0.50000 1.00000
Sc8 Sc 0.66911 0.16911 0.50000 1.00000
Cl1 Cl 0.92649 0.92649 1.00000 1.00000
Cl2 Cl 0.07351 0.07351 0.00000 1.00000
Cl3 Cl 0.17649 0.67649 0.50000 1.00000
Cl4 Cl 0.32351 0.82351 0.50000 1.00000
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