Sc4C2Cl5
Alexandria ALEXAlex-ID: agm002201832 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_4_spg71
Sc2CCl2 C ScCl3
2018-07-14 16:10:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201832).
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 agm002201832
data_agm002201832
_cell_length_a 3.49109
_cell_length_b 7.14739
_cell_length_c 10.10531
_cell_angle_alpha 110.49552
_cell_angle_beta 99.94478
_cell_angle_gamma 90.00045
_cell_volume 232.13895
_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 0.35558 0.35667 0.71100 1.00000
Sc2 Sc 0.99994 0.29871 0.99990 1.00000
Sc3 Sc 0.64442 0.64333 0.28900 1.00000
Sc4 Sc 0.00006 0.70129 0.00010 1.00000
C1 C 0.46228 0.46266 0.92452 1.00000
C2 C 0.53772 0.53734 0.07548 1.00000
Cl1 Cl 0.84078 0.08612 0.68140 1.00000
Cl2 Cl 0.15922 0.91388 0.31860 1.00000
Cl3 Cl 0.84048 0.59752 0.68078 1.00000
Cl4 Cl 0.50000 0.00000 0.00000 1.00000
Cl5 Cl 0.15952 0.40248 0.31922 1.00000
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