Tb2Au5F21
Alexandria ALEXAlex-ID: agm005291245 · Space group: P-1 (#2)
Basic Information
Formula
Tb2Au5F21
Alex-ID
agm005291245
Elements
3
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
907.75
ų
Cell a
8.1042
Å
Cell b
9.2390
Å
Cell c
12.1276
Å
α angle
89.12
°
β angle
89.14
°
γ angle
89.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb2Au5F21
Tb
4.00 · 7.1%
Au
10.00 · 17.9%
F
42.00 · 75.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2500
eV/atom
Corrected total energy
-236.9688
eV
Raw total energy
-236.9688
eV
Electronic Structure
Indirect band gap
1.6375
eV
Direct band gap
1.6375
eV
DOS at Fermi level
-0.0001
Total magnetisation
-0.0021
μB
Additional Information
Prototype ID
A2B5C21_1_spg13
Decomposition
Tb2Au5F21
Computed at
2022-12-17 11:44:04.960606
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: agm005291245).
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 agm005291245
data_agm005291245
_cell_length_a 8.10417
_cell_length_b 9.23904
_cell_length_c 12.12763
_cell_angle_alpha 89.11500
_cell_angle_beta 89.14053
_cell_angle_gamma 89.17989
_cell_volume 907.75326
_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 0.66866 0.31574 0.49648 1.00000
Tb2 Tb 0.33134 0.68426 0.50352 1.00000
Tb3 Tb 0.66424 0.18366 0.00120 1.00000
Tb4 Tb 0.33576 0.81634 0.99880 1.00000
Au1 Au 0.17173 0.27956 0.59454 1.00000
Au2 Au 0.82827 0.72044 0.40546 1.00000
Au3 Au 0.56063 0.50988 0.79151 1.00000
Au4 Au 0.43937 0.49012 0.20849 1.00000
Au5 Au 0.83521 0.77795 0.09320 1.00000
Au6 Au 0.16479 0.22205 0.90680 1.00000
Au7 Au 0.43790 0.01443 0.29539 1.00000
Au8 Au 0.56210 0.98557 0.70461 1.00000
Au9 Au 0.01607 0.25081 0.24708 1.00000
Au10 Au 0.98393 0.74919 0.75292 1.00000
F1 F 0.68377 0.40722 0.67496 1.00000
F2 F 0.31623 0.59278 0.32504 1.00000
F3 F 0.85389 0.26069 0.12568 1.00000
F4 F 0.14611 0.73931 0.87432 1.00000
F5 F 0.70048 0.40043 0.89597 1.00000
F6 F 0.29952 0.59957 0.10403 1.00000
F7 F 0.14568 0.41213 0.83818 1.00000
F8 F 0.85432 0.58787 0.16182 1.00000
F9 F 0.66427 0.10182 0.81846 1.00000
F10 F 0.33573 0.89818 0.18154 1.00000
F11 F 0.50000 0.00000 0.00000 1.00000
F12 F 0.52207 0.12894 0.41750 1.00000
F13 F 0.47793 0.87106 0.58250 1.00000
F14 F 0.93011 0.28490 0.58035 1.00000
F15 F 0.06989 0.71510 0.41965 1.00000
F16 F 0.50000 0.50000 0.50000 1.00000
F17 F 0.18254 0.24345 0.36052 1.00000
F18 F 0.81746 0.75655 0.63948 1.00000
F19 F 0.84316 0.22414 0.36299 1.00000
F20 F 0.15684 0.77586 0.63701 1.00000
F21 F 0.82734 0.51333 0.45496 1.00000
F22 F 0.17266 0.48667 0.54504 1.00000
F23 F 0.70009 0.09395 0.59798 1.00000
F24 F 0.29991 0.90605 0.40202 1.00000
F25 F 0.16336 0.08315 0.65155 1.00000
F26 F 0.83664 0.91685 0.34845 1.00000
F27 F 0.58603 0.73592 0.38962 1.00000
F28 F 0.41397 0.26408 0.61038 1.00000
F29 F 0.58359 0.38319 0.31070 1.00000
F30 F 0.41641 0.61681 0.68930 1.00000
F31 F 0.45339 0.61330 0.91422 1.00000
F32 F 0.54661 0.38670 0.08578 1.00000
F33 F 0.17699 0.02128 0.96898 1.00000
F34 F 0.82301 0.97872 0.03102 1.00000
F35 F 0.42234 0.87859 0.81091 1.00000
F36 F 0.57766 0.12141 0.18909 1.00000
F37 F 0.92437 0.19931 0.90268 1.00000
F38 F 0.07563 0.80069 0.09732 1.00000
F39 F 0.40609 0.25189 0.90828 1.00000
F40 F 0.59391 0.74811 0.09172 1.00000
F41 F 0.80770 0.72763 0.86198 1.00000
F42 F 0.19230 0.27237 0.13802 1.00000
