ScU2Br9
Alexandria ALEXAlex-ID: agm071418052 · Space group: P4_332 (#212)
Basic Information
Formula
ScU2Br9
Alex-ID
agm071418052
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,809.74
ų
Cell a
12.1863
Å
Cell b
12.1863
Å
Cell c
12.1863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScU2Br9
Sc
4.00 · 8.3%
U
8.00 · 16.7%
Br
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0902
eV/atom
Formation energy
-1.3431
eV/atom
Corrected total energy
-240.3247
eV
Raw total energy
-240.3247
eV
Electronic Structure
Indirect band gap
0.2107
eV
Direct band gap
0.2111
eV
DOS at Fermi level
48.1971
Total magnetisation
24.1172
μB
Additional Information
Prototype ID
AB2C9_362_spg212
Decomposition
UBr3 ScBr3
Computed at
2024-09-10 12:03:41.226134
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: agm071418052).
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 agm071418052
data_agm071418052
_cell_length_a 12.18632
_cell_length_b 12.18632
_cell_length_c 12.18632
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1809.74500
_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 0.62500 0.62500 0.62500 1.00000
Sc2 Sc 0.87500 0.37500 0.12500 1.00000
Sc3 Sc 0.37500 0.12500 0.87500 1.00000
Sc4 Sc 0.12500 0.87500 0.37500 1.00000
U1 U 0.25854 0.25854 0.25854 1.00000
U2 U 0.24146 0.74146 0.75854 1.00000
U3 U 0.74146 0.75854 0.24146 1.00000
U4 U 0.75854 0.24146 0.74146 1.00000
U5 U 0.50854 0.00854 0.49146 1.00000
U6 U 0.99146 0.99146 0.99146 1.00000
U7 U 0.00854 0.49146 0.50854 1.00000
U8 U 0.49146 0.50854 0.00854 1.00000
Br1 Br 0.12500 0.54033 0.70967 1.00000
Br2 Br 0.37500 0.45967 0.20967 1.00000
Br3 Br 0.87500 0.04033 0.79033 1.00000
Br4 Br 0.62500 0.95967 0.29033 1.00000
Br5 Br 0.70967 0.12500 0.54033 1.00000
Br6 Br 0.20967 0.37500 0.45967 1.00000
Br7 Br 0.79033 0.87500 0.04033 1.00000
Br8 Br 0.29033 0.62500 0.95967 1.00000
Br9 Br 0.54033 0.70967 0.12500 1.00000
Br10 Br 0.45967 0.20967 0.37500 1.00000
Br11 Br 0.04033 0.79033 0.87500 1.00000
Br12 Br 0.95967 0.29033 0.62500 1.00000
Br13 Br 0.40440 0.63061 0.62074 1.00000
Br14 Br 0.09560 0.36939 0.12074 1.00000
Br15 Br 0.59560 0.13061 0.87926 1.00000
Br16 Br 0.90440 0.86939 0.37926 1.00000
Br17 Br 0.62074 0.40440 0.63061 1.00000
Br18 Br 0.12074 0.09560 0.36939 1.00000
Br19 Br 0.87926 0.59560 0.13061 1.00000
Br20 Br 0.37926 0.90440 0.86939 1.00000
Br21 Br 0.63061 0.62074 0.40440 1.00000
Br22 Br 0.36939 0.12074 0.09560 1.00000
Br23 Br 0.13061 0.87926 0.59560 1.00000
Br24 Br 0.86939 0.37926 0.90440 1.00000
Br25 Br 0.88061 0.15440 0.12926 1.00000
Br26 Br 0.61939 0.84560 0.62926 1.00000
Br27 Br 0.38061 0.34560 0.87074 1.00000
Br28 Br 0.11939 0.65440 0.37074 1.00000
Br29 Br 0.65440 0.37074 0.11939 1.00000
Br30 Br 0.34560 0.87074 0.38061 1.00000
Br31 Br 0.84560 0.62926 0.61939 1.00000
Br32 Br 0.15440 0.12926 0.88061 1.00000
Br33 Br 0.87074 0.38061 0.34560 1.00000
Br34 Br 0.37074 0.11939 0.65440 1.00000
Br35 Br 0.12926 0.88061 0.15440 1.00000
Br36 Br 0.62926 0.61939 0.84560 1.00000
