Y20Re5Br24
Alexandria ALEXAlex-ID: agm008604482 · Space group: P-1 (#2)
Basic Information
Formula
Y20Re5Br24
Alex-ID
agm008604482
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,652.11
ų
Cell a
11.3839
Å
Cell b
11.9053
Å
Cell c
13.6976
Å
α angle
95.19
°
β angle
107.51
°
γ angle
107.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y20Re5Br24
Y
20.00 · 40.8%
Re
5.00 · 10.2%
Br
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0186
eV/atom
Formation energy
-1.2534
eV/atom
Corrected total energy
-293.0686
eV
Raw total energy
-293.0686
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
27.8899
Total magnetisation
3.4379
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Y2Br3 Y YRe2
Computed at
2024-10-27 04:23:39.507343
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: agm008604482).
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 agm008604482
data_agm008604482
_cell_length_a 11.38391
_cell_length_b 11.90533
_cell_length_c 13.69757
_cell_angle_alpha 95.19176
_cell_angle_beta 107.50955
_cell_angle_gamma 107.72710
_cell_volume 1652.11413
_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
Y1 Y 0.48825 0.01655 0.71448 1.00000
Y2 Y 0.51175 0.98345 0.28552 1.00000
Y3 Y 0.74805 0.98972 0.64817 1.00000
Y4 Y 0.25195 0.01028 0.35183 1.00000
Y5 Y 0.81943 0.15693 0.90969 1.00000
Y6 Y 0.18057 0.84307 0.09031 1.00000
Y7 Y 0.47176 0.23393 0.56732 1.00000
Y8 Y 0.52824 0.76607 0.43268 1.00000
Y9 Y 0.73163 0.20797 0.50258 1.00000
Y10 Y 0.26837 0.79203 0.49742 1.00000
Y11 Y 0.79567 0.46897 0.70285 1.00000
Y12 Y 0.20433 0.53103 0.29715 1.00000
Y13 Y 0.99315 0.29516 0.75899 1.00000
Y14 Y 0.00685 0.70484 0.24101 1.00000
Y15 Y 0.62326 0.32981 0.85212 1.00000
Y16 Y 0.37674 0.67019 0.14788 1.00000
Y17 Y 0.13620 0.60958 0.88313 1.00000
Y18 Y 0.86380 0.39042 0.11687 1.00000
Y19 Y 0.85045 0.63552 0.95993 1.00000
Y20 Y 0.14955 0.36448 0.04007 1.00000
Re1 Re 0.50000 0.00000 0.50000 1.00000
Re2 Re 0.71246 0.21661 0.71068 1.00000
Re3 Re 0.28754 0.78339 0.28932 1.00000
Re4 Re 0.92058 0.42676 0.91954 1.00000
Re5 Re 0.07942 0.57324 0.08046 1.00000
Br1 Br 0.26574 0.81428 0.70967 1.00000
Br2 Br 0.73426 0.18572 0.29033 1.00000
Br3 Br 0.76594 0.75761 0.58165 1.00000
Br4 Br 0.23406 0.24239 0.41835 1.00000
Br5 Br 0.66850 0.89446 0.82098 1.00000
Br6 Br 0.33150 0.10554 0.17902 1.00000
Br7 Br 0.34090 0.18248 0.72275 1.00000
Br8 Br 0.65910 0.81752 0.27725 1.00000
Br9 Br 0.95189 0.12055 0.56776 1.00000
Br10 Br 0.04811 0.87945 0.43224 1.00000
Br11 Br 0.62999 0.40593 0.47392 1.00000
Br12 Br 0.37001 0.59407 0.52608 1.00000
Br13 Br 0.06382 0.12782 0.89175 1.00000
Br14 Br 0.93618 0.87218 0.10825 1.00000
Br15 Br 0.61309 0.16818 0.99859 1.00000
Br16 Br 0.38691 0.83182 0.00141 1.00000
Br17 Br 0.99139 0.20965 0.14443 1.00000
Br18 Br 0.00861 0.79035 0.85557 1.00000
Br19 Br 0.30128 0.45756 0.90437 1.00000
Br20 Br 0.69872 0.54244 0.09563 1.00000
Br21 Br 0.03313 0.49655 0.64877 1.00000
Br22 Br 0.96687 0.50345 0.35123 1.00000
Br23 Br 0.60370 0.54728 0.77339 1.00000
Br24 Br 0.39630 0.45272 0.22661 1.00000
