Sc3PaC2
Alexandria ALEXAlex-ID: agm005692040 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_986_spg12
Pa6C5 Sc2C Pa
2023-08-07 09:05:00.139139
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692040).
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 agm005692040
data_agm005692040
_cell_length_a 3.33533
_cell_length_b 7.83393
_cell_length_c 8.63840
_cell_angle_alpha 85.08049
_cell_angle_beta 78.86902
_cell_angle_gamma 77.70898
_cell_volume 216.15353
_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 0.05464 0.08417 0.80655 1.00000
Sc2 Sc 0.94536 0.91583 0.19345 1.00000
Sc3 Sc 0.69273 0.66830 0.94624 1.00000
Sc4 Sc 0.30727 0.33170 0.05376 1.00000
Sc5 Sc 0.79928 0.83973 0.56171 1.00000
Sc6 Sc 0.20072 0.16027 0.43829 1.00000
Pa1 Pa 0.44762 0.43762 0.66714 1.00000
Pa2 Pa 0.55238 0.56238 0.33286 1.00000
C1 C 0.87665 0.37924 0.86745 1.00000
C2 C 0.12335 0.62076 0.13255 1.00000
C3 C 0.62343 0.12679 0.62635 1.00000
C4 C 0.37657 0.87321 0.37365 1.00000
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