Tb21(Tl2Pt5)2
Alexandria ALEXAlex-ID: agm008522752 · Space group: I4/mcm (#140)
Basic Information
Formula
Tb21(Tl2Pt5)2
Alex-ID
agm008522752
Elements
3
Sites
70
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,799.49
ų
Cell a
15.4119
Å
Cell b
15.4119
Å
Cell c
15.4119
Å
α angle
135.06
°
β angle
135.06
°
γ angle
65.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb21(Tl2Pt5)2
Tb
42.00 · 60.0%
Tl
8.00 · 11.4%
Pt
20.00 · 28.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8626
eV/atom
Corrected total energy
-395.6269
eV
Raw total energy
-395.6269
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
63.4511
Total magnetisation
0.0013
μB
Additional Information
Prototype ID
A4B10C21_1_spg140
Decomposition
Tb21(Tl2Pt5)2
Computed at
2024-12-12 10:38:27
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: agm008522752).
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 agm008522752
data_agm008522752
_cell_length_a 15.41194
_cell_length_b 15.41194
_cell_length_c 15.41194
_cell_angle_alpha 135.06234
_cell_angle_beta 135.06234
_cell_angle_gamma 65.43336
_cell_volume 1799.48534
_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 0.51193 0.38690 0.27991 1.00000
Tb2 Tb 0.48807 0.61310 0.72009 1.00000
Tb3 Tb 0.10699 0.23202 0.72009 1.00000
Tb4 Tb 0.23202 0.51193 0.12502 1.00000
Tb5 Tb 0.98807 0.26798 0.87498 1.00000
Tb6 Tb 0.89301 0.76798 0.27991 1.00000
Tb7 Tb 0.76798 0.48807 0.87498 1.00000
Tb8 Tb 0.01193 0.73202 0.12502 1.00000
Tb9 Tb 0.38690 0.10699 0.87498 1.00000
Tb10 Tb 0.39301 0.11310 0.12502 1.00000
Tb11 Tb 0.61310 0.89301 0.12502 1.00000
Tb12 Tb 0.60699 0.88690 0.87498 1.00000
Tb13 Tb 0.26798 0.39301 0.27991 1.00000
Tb14 Tb 0.73202 0.60699 0.72009 1.00000
Tb15 Tb 0.11310 0.98807 0.72009 1.00000
Tb16 Tb 0.88690 0.01193 0.27991 1.00000
Tb17 Tb 0.39741 0.89741 0.50000 1.00000
Tb18 Tb 0.60259 0.10259 0.50000 1.00000
Tb19 Tb 0.89741 0.39741 0.50000 1.00000
Tb20 Tb 0.10259 0.60259 0.50000 1.00000
Tb21 Tb 0.64346 0.14346 0.78693 1.00000
Tb22 Tb 0.35654 0.85654 0.21307 1.00000
Tb23 Tb 0.85654 0.64346 0.50000 1.00000
Tb24 Tb 0.14346 0.35654 0.50000 1.00000
Tb25 Tb 0.50942 0.62828 0.27662 1.00000
Tb26 Tb 0.49058 0.37172 0.72338 1.00000
Tb27 Tb 0.35166 0.23280 0.72338 1.00000
Tb28 Tb 0.23280 0.50942 0.88114 1.00000
Tb29 Tb 0.99058 0.26720 0.11886 1.00000
Tb30 Tb 0.64834 0.76720 0.27662 1.00000
Tb31 Tb 0.76720 0.49058 0.11886 1.00000
Tb32 Tb 0.00942 0.73280 0.88114 1.00000
Tb33 Tb 0.62828 0.35166 0.11886 1.00000
Tb34 Tb 0.14834 0.87172 0.88114 1.00000
Tb35 Tb 0.37172 0.64834 0.88114 1.00000
Tb36 Tb 0.85166 0.12828 0.11886 1.00000
Tb37 Tb 0.26720 0.14834 0.27662 1.00000
Tb38 Tb 0.73280 0.85166 0.72338 1.00000
Tb39 Tb 0.87172 0.99058 0.72338 1.00000
Tb40 Tb 0.12828 0.00942 0.27662 1.00000
Tb41 Tb 0.25000 0.75000 0.50000 1.00000
Tb42 Tb 0.75000 0.25000 0.50000 1.00000
Tl1 Tl 0.96963 0.46963 0.80887 1.00000
Tl2 Tl 0.03037 0.53037 0.19113 1.00000
Tl3 Tl 0.66076 0.16076 0.19113 1.00000
Tl4 Tl 0.16076 0.96963 0.50000 1.00000
Tl5 Tl 0.53037 0.33924 0.50000 1.00000
Tl6 Tl 0.33924 0.83924 0.80887 1.00000
Tl7 Tl 0.83924 0.03037 0.50000 1.00000
Tl8 Tl 0.46963 0.66076 0.50000 1.00000
Pt1 Pt 0.57678 0.07678 0.86403 1.00000
Pt2 Pt 0.42322 0.92322 0.13597 1.00000
Pt3 Pt 0.21275 0.71275 0.13597 1.00000
Pt4 Pt 0.71275 0.57678 0.50000 1.00000
Pt5 Pt 0.92322 0.78725 0.50000 1.00000
Pt6 Pt 0.78725 0.28725 0.86403 1.00000
Pt7 Pt 0.28725 0.42322 0.50000 1.00000
Pt8 Pt 0.07678 0.21275 0.50000 1.00000
Pt9 Pt 0.10263 0.60263 0.70526 1.00000
Pt10 Pt 0.89737 0.39737 0.29474 1.00000
Pt11 Pt 0.39737 0.10263 0.50000 1.00000
Pt12 Pt 0.60263 0.89737 0.50000 1.00000
Pt13 Pt 0.50000 0.50000 0.00000 1.00000
Pt14 Pt 0.00000 0.00000 0.00000 1.00000
Pt15 Pt 0.36649 0.36649 0.00000 1.00000
Pt16 Pt 0.63351 0.63351 0.00000 1.00000
Pt17 Pt 0.13351 0.13351 0.00000 1.00000
Pt18 Pt 0.86649 0.86649 0.00000 1.00000
Pt19 Pt 0.25000 0.25000 0.00000 1.00000
Pt20 Pt 0.75000 0.75000 0.00000 1.00000
