Tb20Ru5Br24
Alexandria ALEXAlex-ID: agm008606643 · Space group: P-1 (#2)
Basic Information
Formula
Tb20Ru5Br24
Alex-ID
agm008606643
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,728.49
ų
Cell a
11.6464
Å
Cell b
12.2122
Å
Cell c
13.7451
Å
α angle
95.75
°
β angle
106.01
°
γ angle
109.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb20Ru5Br24
Tb
20.00 · 40.8%
Ru
5.00 · 10.2%
Br
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0149
eV/atom
Formation energy
-1.3453
eV/atom
Corrected total energy
-245.0921
eV
Raw total energy
-245.0921
eV
Electronic Structure
Indirect band gap
0.1509
eV
Direct band gap
0.1509
eV
DOS at Fermi level
12.0141
Total magnetisation
0.0007
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Tb3RuBr3 Tb TbBr3
Computed at
2024-11-05 16:48:17.644958
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: agm008606643).
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 agm008606643
data_agm008606643
_cell_length_a 11.64640
_cell_length_b 12.21220
_cell_length_c 13.74506
_cell_angle_alpha 95.75202
_cell_angle_beta 106.01330
_cell_angle_gamma 109.68559
_cell_volume 1728.49413
_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
Tb1 Tb 0.48903 0.01694 0.70776 1.00000
Tb2 Tb 0.51097 0.98306 0.29224 1.00000
Tb3 Tb 0.74536 0.98882 0.64584 1.00000
Tb4 Tb 0.25464 0.01118 0.35416 1.00000
Tb5 Tb 0.80860 0.15225 0.90507 1.00000
Tb6 Tb 0.19140 0.84775 0.09493 1.00000
Tb7 Tb 0.47563 0.24270 0.57708 1.00000
Tb8 Tb 0.52437 0.75730 0.42292 1.00000
Tb9 Tb 0.72199 0.20212 0.50467 1.00000
Tb10 Tb 0.27801 0.79788 0.49533 1.00000
Tb11 Tb 0.79801 0.46130 0.70388 1.00000
Tb12 Tb 0.20199 0.53870 0.29612 1.00000
Tb13 Tb 0.98163 0.29244 0.75274 1.00000
Tb14 Tb 0.01837 0.70756 0.24726 1.00000
Tb15 Tb 0.62645 0.32194 0.85444 1.00000
Tb16 Tb 0.37355 0.67806 0.14556 1.00000
Tb17 Tb 0.13216 0.60723 0.88545 1.00000
Tb18 Tb 0.86784 0.39277 0.11455 1.00000
Tb19 Tb 0.88128 0.61595 0.97286 1.00000
Tb20 Tb 0.11872 0.38405 0.02714 1.00000
Ru1 Ru 0.50000 0.00000 0.50000 1.00000
Ru2 Ru 0.70929 0.21301 0.70958 1.00000
Ru3 Ru 0.29071 0.78699 0.29042 1.00000
Ru4 Ru 0.90316 0.40692 0.90267 1.00000
Ru5 Ru 0.09684 0.59308 0.09733 1.00000
Br1 Br 0.26794 0.81176 0.70670 1.00000
Br2 Br 0.73206 0.18824 0.29330 1.00000
Br3 Br 0.75512 0.76121 0.57488 1.00000
Br4 Br 0.24488 0.23879 0.42512 1.00000
Br5 Br 0.65364 0.89083 0.81043 1.00000
Br6 Br 0.34636 0.10917 0.18957 1.00000
Br7 Br 0.34216 0.16969 0.72633 1.00000
Br8 Br 0.65784 0.83031 0.27367 1.00000
Br9 Br 0.93845 0.11911 0.55786 1.00000
Br10 Br 0.06155 0.88089 0.44214 1.00000
Br11 Br 0.63491 0.39919 0.47577 1.00000
Br12 Br 0.36509 0.60081 0.52423 1.00000
Br13 Br 0.03248 0.11563 0.86906 1.00000
Br14 Br 0.96752 0.88437 0.13094 1.00000
Br15 Br 0.61156 0.16266 0.99871 1.00000
Br16 Br 0.38844 0.83734 0.00129 1.00000
Br17 Br 0.99029 0.21948 0.14202 1.00000
Br18 Br 0.00971 0.78052 0.85798 1.00000
Br19 Br 0.29491 0.46657 0.90689 1.00000
Br20 Br 0.70509 0.53343 0.09311 1.00000
Br21 Br 0.02896 0.48991 0.64493 1.00000
Br22 Br 0.97104 0.51009 0.35507 1.00000
Br23 Br 0.57162 0.49483 0.73557 1.00000
Br24 Br 0.42838 0.50517 0.26443 1.00000
