Sc7C3Br6O
Alexandria ALEXAlex-ID: agm008959623 · Space group: Pmma (#51)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D7_0_spg51
Sc3CO2 Sc7(CBr5)2 Sc9C4Br8O
2024-11-03 12:49:25.766792
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008959623).
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 agm008959623
data_agm008959623
_cell_length_a 3.52004
_cell_length_b 10.72538
_cell_length_c 20.73717
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 782.90756
_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 0.00000 0.56121 0.10508 1.00000
Sc2 Sc 0.00000 0.56121 0.39492 1.00000
Sc3 Sc 0.00000 0.43879 0.89492 1.00000
Sc4 Sc 0.00000 0.43879 0.60508 1.00000
Sc5 Sc 0.00000 0.70047 0.83579 1.00000
Sc6 Sc 0.00000 0.70047 0.66421 1.00000
Sc7 Sc 0.00000 0.29953 0.16421 1.00000
Sc8 Sc 0.00000 0.29953 0.33579 1.00000
Sc9 Sc 0.50000 0.51574 0.75000 1.00000
Sc10 Sc 0.50000 0.48426 0.25000 1.00000
Sc11 Sc 0.50000 0.63557 0.97016 1.00000
Sc12 Sc 0.50000 0.63557 0.52984 1.00000
Sc13 Sc 0.50000 0.36443 0.02984 1.00000
Sc14 Sc 0.50000 0.36443 0.47016 1.00000
C1 C 0.00000 0.50000 0.50000 1.00000
C2 C 0.00000 0.50000 0.00000 1.00000
C3 C 0.50000 0.57445 0.63613 1.00000
C4 C 0.50000 0.57445 0.86387 1.00000
C5 C 0.50000 0.42555 0.36387 1.00000
C6 C 0.50000 0.42555 0.13613 1.00000
Br1 Br 0.50000 0.75381 0.09084 1.00000
Br2 Br 0.50000 0.75381 0.40916 1.00000
Br3 Br 0.50000 0.24619 0.90916 1.00000
Br4 Br 0.50000 0.24619 0.59084 1.00000
Br5 Br 0.00000 0.83811 0.94205 1.00000
Br6 Br 0.00000 0.83811 0.55795 1.00000
Br7 Br 0.00000 0.16189 0.05795 1.00000
Br8 Br 0.00000 0.16189 0.44205 1.00000
Br9 Br 0.50000 0.85952 0.75000 1.00000
Br10 Br 0.50000 0.14048 0.25000 1.00000
Br11 Br 0.00000 0.67821 0.25000 1.00000
Br12 Br 0.00000 0.32179 0.75000 1.00000
O1 O 0.00000 0.61432 0.75000 1.00000
O2 O 0.00000 0.38568 0.25000 1.00000
