Sc20Re5Br24
Alexandria ALEXAlex-ID: agm008603980 · Space group: P-1 (#2)
Basic Information
Formula
Sc20Re5Br24
Alex-ID
agm008603980
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,509.51
ų
Cell a
11.1818
Å
Cell b
11.8651
Å
Cell c
13.3205
Å
α angle
79.52
°
β angle
71.82
°
γ angle
108.77
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc20Re5Br24
Sc
20.00 · 40.8%
Re
5.00 · 10.2%
Br
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2159
eV/atom
Corrected total energy
-288.5976
eV
Raw total energy
-288.5976
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.7585
Total magnetisation
0.9605
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Sc20Re5Br24
Computed at
2024-09-22 05:58:37.752543
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008603980).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008603980
data_agm008603980
_cell_length_a 11.18181
_cell_length_b 11.86514
_cell_length_c 13.32046
_cell_angle_alpha 79.51851
_cell_angle_beta 71.82452
_cell_angle_gamma 108.76869
_cell_volume 1509.51475
_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 0.50861 0.97563 0.72244 1.00000
Sc2 Sc 0.49139 0.02437 0.27756 1.00000
Sc3 Sc 0.25007 0.00878 0.64770 1.00000
Sc4 Sc 0.74993 0.99122 0.35230 1.00000
Sc5 Sc 0.18362 0.83606 0.90101 1.00000
Sc6 Sc 0.81638 0.16394 0.09899 1.00000
Sc7 Sc 0.52802 0.76762 0.57450 1.00000
Sc8 Sc 0.47198 0.23238 0.42550 1.00000
Sc9 Sc 0.26851 0.79869 0.50211 1.00000
Sc10 Sc 0.73149 0.20131 0.49789 1.00000
Sc11 Sc 0.20445 0.55007 0.71016 1.00000
Sc12 Sc 0.79555 0.44993 0.28984 1.00000
Sc13 Sc 0.02021 0.71209 0.75671 1.00000
Sc14 Sc 0.97979 0.28791 0.24329 1.00000
Sc15 Sc 0.36872 0.67032 0.85314 1.00000
Sc16 Sc 0.63128 0.32968 0.14686 1.00000
Sc17 Sc 0.88194 0.41095 0.89997 1.00000
Sc18 Sc 0.11806 0.58905 0.10003 1.00000
Sc19 Sc 0.12977 0.38181 0.96813 1.00000
Sc20 Sc 0.87023 0.61819 0.03187 1.00000
Re1 Re 0.50000 0.00000 0.50000 1.00000
Re2 Re 0.31207 0.81012 0.68749 1.00000
Re3 Re 0.68793 0.18988 0.31251 1.00000
Re4 Re 0.10076 0.59904 0.89845 1.00000
Re5 Re 0.89924 0.40096 0.10155 1.00000
Br1 Br 0.73044 0.16941 0.70324 1.00000
Br2 Br 0.26956 0.83059 0.29676 1.00000
Br3 Br 0.23796 0.22837 0.56762 1.00000
Br4 Br 0.76204 0.77163 0.43238 1.00000
Br5 Br 0.33442 0.09475 0.80737 1.00000
Br6 Br 0.66558 0.90525 0.19263 1.00000
Br7 Br 0.64936 0.81393 0.72484 1.00000
Br8 Br 0.35064 0.18607 0.27516 1.00000
Br9 Br 0.06022 0.88409 0.56439 1.00000
Br10 Br 0.93978 0.11591 0.43561 1.00000
Br11 Br 0.37048 0.61241 0.48515 1.00000
Br12 Br 0.62952 0.38759 0.51485 1.00000
Br13 Br 0.95704 0.87456 0.87151 1.00000
Br14 Br 0.04296 0.12544 0.12849 1.00000
Br15 Br 0.39512 0.83864 0.97519 1.00000
Br16 Br 0.60488 0.16136 0.02481 1.00000
Br17 Br 0.00464 0.76277 0.14124 1.00000
Br18 Br 0.99536 0.23723 0.85876 1.00000
Br19 Br 0.69830 0.52742 0.92233 1.00000
Br20 Br 0.30170 0.47258 0.07767 1.00000
Br21 Br 0.97832 0.52475 0.65286 1.00000
Br22 Br 0.02168 0.47525 0.34714 1.00000
Br23 Br 0.39201 0.47267 0.76854 1.00000
Br24 Br 0.60799 0.52733 0.23146 1.00000
