Sc3CrB7
Alexandria ALEXAlex-ID: agm005995867 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_38_spg63
CrB ScB2
2023-08-11 13:43:27.007408
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995867).
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 agm005995867
data_agm005995867
_cell_length_a 3.26167
_cell_length_b 7.64191
_cell_length_c 9.00314
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.32206
_cell_volume 219.23720
_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 0.10614 0.21228 0.44356 1.00000
Sc2 Sc 0.89386 0.78772 0.55644 1.00000
Sc3 Sc 0.24345 0.48689 0.75000 1.00000
Sc4 Sc 0.75655 0.51311 0.25000 1.00000
Sc5 Sc 0.10614 0.21228 0.05644 1.00000
Sc6 Sc 0.89386 0.78772 0.94356 1.00000
Cr1 Cr 0.94914 0.89829 0.25000 1.00000
Cr2 Cr 0.05086 0.10171 0.75000 1.00000
B1 B 0.44788 0.89576 0.75000 1.00000
B2 B 0.55212 0.10424 0.25000 1.00000
B3 B 0.48244 0.96487 0.40623 1.00000
B4 B 0.51756 0.03513 0.59377 1.00000
B5 B 0.51756 0.03513 0.90623 1.00000
B6 B 0.48244 0.96487 0.09377 1.00000
B7 B 0.36748 0.73496 0.35000 1.00000
B8 B 0.63252 0.26504 0.65000 1.00000
B9 B 0.27203 0.54407 0.46776 1.00000
B10 B 0.72797 0.45593 0.53224 1.00000
B11 B 0.72797 0.45593 0.96776 1.00000
B12 B 0.27203 0.54407 0.03224 1.00000
B13 B 0.36748 0.73496 0.15000 1.00000
B14 B 0.63252 0.26504 0.85000 1.00000
