Ho20Re5Br24
Alexandria ALEXAlex-ID: agm008607215 · Space group: P-1 (#2)
Basic Information
Formula
Ho20Re5Br24
Alex-ID
agm008607215
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,682.60
ų
Cell a
11.4987
Å
Cell b
12.0354
Å
Cell c
13.7685
Å
α angle
96.12
°
β angle
107.60
°
γ angle
108.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho20Re5Br24
Ho
20.00 · 40.8%
Re
5.00 · 10.2%
Br
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0161
eV/atom
Formation energy
-1.2525
eV/atom
Corrected total energy
-255.3348
eV
Raw total energy
-255.3348
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
25.4348
Total magnetisation
1.8669
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Ho HoRe2 HoBr3
Computed at
2024-10-12 07:48:16.118216
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: agm008607215).
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 agm008607215
data_agm008607215
_cell_length_a 11.49874
_cell_length_b 12.03537
_cell_length_c 13.76850
_cell_angle_alpha 96.11892
_cell_angle_beta 107.60173
_cell_angle_gamma 108.17641
_cell_volume 1682.59995
_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
Ho1 Ho 0.49103 0.01882 0.71334 1.00000
Ho2 Ho 0.50897 0.98118 0.28666 1.00000
Ho3 Ho 0.74532 0.99265 0.64734 1.00000
Ho4 Ho 0.25468 0.00735 0.35266 1.00000
Ho5 Ho 0.81881 0.15953 0.90767 1.00000
Ho6 Ho 0.18119 0.84047 0.09233 1.00000
Ho7 Ho 0.47574 0.23125 0.57034 1.00000
Ho8 Ho 0.52426 0.76875 0.42966 1.00000
Ho9 Ho 0.73028 0.20572 0.50568 1.00000
Ho10 Ho 0.26972 0.79428 0.49432 1.00000
Ho11 Ho 0.79699 0.46308 0.70641 1.00000
Ho12 Ho 0.20301 0.53692 0.29359 1.00000
Ho13 Ho 0.98938 0.29400 0.76025 1.00000
Ho14 Ho 0.01062 0.70600 0.23975 1.00000
Ho15 Ho 0.62767 0.32899 0.85267 1.00000
Ho16 Ho 0.37233 0.67101 0.14733 1.00000
Ho17 Ho 0.13260 0.60553 0.88685 1.00000
Ho18 Ho 0.86740 0.39447 0.11315 1.00000
Ho19 Ho 0.85489 0.63219 0.96122 1.00000
Ho20 Ho 0.14511 0.36781 0.03878 1.00000
Re1 Re 0.50000 0.00000 0.50000 1.00000
Re2 Re 0.71343 0.21634 0.71211 1.00000
Re3 Re 0.28657 0.78366 0.28789 1.00000
Re4 Re 0.91985 0.42432 0.91906 1.00000
Re5 Re 0.08015 0.57568 0.08094 1.00000
Br1 Br 0.26913 0.81829 0.70470 1.00000
Br2 Br 0.73087 0.18171 0.29530 1.00000
Br3 Br 0.76013 0.76460 0.57677 1.00000
Br4 Br 0.23987 0.23540 0.42323 1.00000
Br5 Br 0.66462 0.89583 0.81483 1.00000
Br6 Br 0.33538 0.10417 0.18517 1.00000
Br7 Br 0.34402 0.17930 0.72155 1.00000
Br8 Br 0.65598 0.82070 0.27845 1.00000
Br9 Br 0.94557 0.11811 0.56644 1.00000
Br10 Br 0.05443 0.88189 0.43356 1.00000
Br11 Br 0.62938 0.39946 0.47656 1.00000
Br12 Br 0.37062 0.60054 0.52344 1.00000
Br13 Br 0.05911 0.12910 0.89008 1.00000
Br14 Br 0.94089 0.87090 0.10992 1.00000
Br15 Br 0.61708 0.17037 0.99772 1.00000
Br16 Br 0.38292 0.82963 0.00228 1.00000
Br17 Br 0.99313 0.21719 0.14524 1.00000
Br18 Br 0.00687 0.78281 0.85476 1.00000
Br19 Br 0.29879 0.45982 0.90800 1.00000
Br20 Br 0.70121 0.54018 0.09200 1.00000
Br21 Br 0.03145 0.49259 0.65193 1.00000
Br22 Br 0.96855 0.50741 0.34807 1.00000
Br23 Br 0.60672 0.54183 0.77280 1.00000
Br24 Br 0.39328 0.45817 0.22720 1.00000
