Pr20Re5Br24
Alexandria ALEXAlex-ID: agm008605850 · Space group: P-1 (#2)
Basic Information
Formula
Pr20Re5Br24
Alex-ID
agm008605850
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,721.92
ų
Cell a
11.4529
Å
Cell b
11.8767
Å
Cell c
14.0315
Å
α angle
93.44
°
β angle
107.57
°
γ angle
106.54
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr20Re5Br24
Pr
20.00 · 40.8%
Re
5.00 · 10.2%
Br
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0614
eV/atom
Formation energy
-1.2005
eV/atom
Corrected total energy
-256.8910
eV
Raw total energy
-256.8909
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1337
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Pr2Re2Br Pr PrBr2
Computed at
2024-06-04 09:16:05.657886
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: agm008605850).
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 agm008605850
data_agm008605850
_cell_length_a 11.45286
_cell_length_b 11.87666
_cell_length_c 14.03148
_cell_angle_alpha 93.43640
_cell_angle_beta 107.56654
_cell_angle_gamma 106.54110
_cell_volume 1721.91982
_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
Pr1 Pr 0.48028 0.00827 0.71960 1.00000
Pr2 Pr 0.51972 0.99173 0.28040 1.00000
Pr3 Pr 0.74420 0.97744 0.65158 1.00000
Pr4 Pr 0.25580 0.02256 0.34842 1.00000
Pr5 Pr 0.82432 0.11904 0.92951 1.00000
Pr6 Pr 0.17568 0.88096 0.07049 1.00000
Pr7 Pr 0.47310 0.23566 0.56968 1.00000
Pr8 Pr 0.52690 0.76434 0.43032 1.00000
Pr9 Pr 0.74030 0.21108 0.50352 1.00000
Pr10 Pr 0.25970 0.78892 0.49648 1.00000
Pr11 Pr 0.79311 0.49004 0.68871 1.00000
Pr12 Pr 0.20689 0.50996 0.31129 1.00000
Pr13 Pr 0.02287 0.27752 0.75752 1.00000
Pr14 Pr 0.97713 0.72248 0.24248 1.00000
Pr15 Pr 0.59735 0.32335 0.85713 1.00000
Pr16 Pr 0.40265 0.67665 0.14287 1.00000
Pr17 Pr 0.13276 0.60646 0.88376 1.00000
Pr18 Pr 0.86724 0.39354 0.11624 1.00000
Pr19 Pr 0.85729 0.62752 0.96004 1.00000
Pr20 Pr 0.14271 0.37248 0.03996 1.00000
Re1 Re 0.50000 0.00000 0.50000 1.00000
Re2 Re 0.73748 0.23378 0.73987 1.00000
Re3 Re 0.26252 0.76622 0.26013 1.00000
Re4 Re 0.88776 0.38542 0.88608 1.00000
Re5 Re 0.11224 0.61458 0.11392 1.00000
Br1 Br 0.24989 0.79575 0.71209 1.00000
Br2 Br 0.75011 0.20425 0.28791 1.00000
Br3 Br 0.76757 0.73026 0.58291 1.00000
Br4 Br 0.23243 0.26974 0.41709 1.00000
Br5 Br 0.65386 0.86935 0.81974 1.00000
Br6 Br 0.34614 0.13065 0.18026 1.00000
Br7 Br 0.31954 0.17443 0.71747 1.00000
Br8 Br 0.68046 0.82557 0.28253 1.00000
Br9 Br 0.95172 0.10116 0.56677 1.00000
Br10 Br 0.04828 0.89884 0.43323 1.00000
Br11 Br 0.62420 0.40616 0.46429 1.00000
Br12 Br 0.37580 0.59384 0.53571 1.00000
Br13 Br 0.08386 0.11219 0.91277 1.00000
Br14 Br 0.91614 0.88781 0.08723 1.00000
Br15 Br 0.61303 0.15327 0.00617 1.00000
Br16 Br 0.38697 0.84673 0.99383 1.00000
Br17 Br 0.00624 0.21378 0.15868 1.00000
Br18 Br 0.99376 0.78622 0.84132 1.00000
Br19 Br 0.30516 0.44821 0.90197 1.00000
Br20 Br 0.69484 0.55179 0.09803 1.00000
Br21 Br 0.03207 0.48062 0.63980 1.00000
Br22 Br 0.96793 0.51938 0.36020 1.00000
Br23 Br 0.59247 0.54511 0.76953 1.00000
Br24 Br 0.40753 0.45489 0.23047 1.00000
