ScGaCu5
Alexandria ALEXAlex-ID: agm005771817 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_91_spg62
ScGaCu Cu
2023-07-15 02:04:06.837876
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771817).
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 agm005771817
data_agm005771817
_cell_length_a 4.92925
_cell_length_b 7.92732
_cell_length_c 10.04565
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 392.54131
_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 0.25000 0.24563 0.93654 1.00000
Sc2 Sc 0.75000 0.25437 0.43654 1.00000
Sc3 Sc 0.25000 0.74563 0.56346 1.00000
Sc4 Sc 0.75000 0.75437 0.06346 1.00000
Ga1 Ga 0.25000 0.85509 0.85276 1.00000
Ga2 Ga 0.75000 0.64491 0.35276 1.00000
Ga3 Ga 0.25000 0.35509 0.64724 1.00000
Ga4 Ga 0.75000 0.14491 0.14724 1.00000
Cu1 Cu 0.25000 0.59444 0.01717 1.00000
Cu2 Cu 0.75000 0.90556 0.51717 1.00000
Cu3 Cu 0.25000 0.09444 0.48283 1.00000
Cu4 Cu 0.75000 0.40556 0.98283 1.00000
Cu5 Cu 0.75000 0.31409 0.74599 1.00000
Cu6 Cu 0.25000 0.18591 0.24599 1.00000
Cu7 Cu 0.75000 0.81409 0.75401 1.00000
Cu8 Cu 0.25000 0.68591 0.25401 1.00000
Cu9 Cu 0.25000 0.93895 0.08485 1.00000
Cu10 Cu 0.75000 0.56105 0.58485 1.00000
Cu11 Cu 0.25000 0.43895 0.41515 1.00000
Cu12 Cu 0.75000 0.06105 0.91515 1.00000
Cu13 Cu 0.99375 0.43580 0.19427 1.00000
Cu14 Cu 0.00625 0.06420 0.69427 1.00000
Cu15 Cu 0.50625 0.93580 0.30573 1.00000
Cu16 Cu 0.49375 0.56420 0.80573 1.00000
Cu17 Cu 0.00625 0.56420 0.80573 1.00000
Cu18 Cu 0.99375 0.93580 0.30573 1.00000
Cu19 Cu 0.49375 0.06420 0.69427 1.00000
Cu20 Cu 0.50625 0.43580 0.19427 1.00000
