Sc2I2Cl
Alexandria ALEXAlex-ID: agm005877323 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_2590_spg12
Sc2I3 Sc2Cl3
2023-08-05 17:23:05.910028
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005877323).
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 agm005877323
data_agm005877323
_cell_length_a 3.74229
_cell_length_b 10.54594
_cell_length_c 9.86736
_cell_angle_alpha 102.95443
_cell_angle_beta 100.93121
_cell_angle_gamma 90.00001
_cell_volume 372.26000
_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 0.20289 0.12755 0.40578 1.00000
Sc2 Sc 0.79711 0.87245 0.59422 1.00000
Sc3 Sc 0.32076 0.63585 0.64152 1.00000
Sc4 Sc 0.67924 0.36415 0.35848 1.00000
I1 I 0.07058 0.21822 0.14116 1.00000
I2 I 0.92942 0.78178 0.85884 1.00000
I3 I 0.34890 0.09682 0.69780 1.00000
I4 I 0.65110 0.90318 0.30220 1.00000
Cl1 Cl 0.18365 0.54702 0.36730 1.00000
Cl2 Cl 0.81635 0.45298 0.63270 1.00000
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