Tb36Tl5Co13
Alexandria ALEXAlex-ID: agm009264707 · Space group: C2/m (#12)
Basic Information
Formula
Tb36Tl5Co13
Alex-ID
agm009264707
Elements
3
Sites
54
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,366.05
ų
Cell a
8.3989
Å
Cell b
8.3989
Å
Cell c
21.6903
Å
α angle
76.39
°
β angle
76.39
°
γ angle
68.65
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb36Tl5Co13
Tb
36.00 · 66.7%
Tl
5.00 · 9.3%
Co
13.00 · 24.1%
Energy & Stability
Energy above hull
0.0030
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-283.0076
eV
Raw total energy
-283.0076
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
46.0647
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
A5B13C36_0_spg12
Decomposition
Tb4TlCo Tb12TlCo5
Computed at
2024-11-03 17:03:15.403422
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: agm009264707).
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 agm009264707
data_agm009264707
_cell_length_a 8.39890
_cell_length_b 8.39890
_cell_length_c 21.69029
_cell_angle_alpha 76.39480
_cell_angle_beta 76.39480
_cell_angle_gamma 68.65228
_cell_volume 1366.05192
_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 0.89451 0.89451 0.66070 1.00000
Tb2 Tb 0.55575 0.55575 0.32615 1.00000
Tb3 Tb 0.19947 0.19947 0.99697 1.00000
Tb4 Tb 0.10549 0.10549 0.33930 1.00000
Tb5 Tb 0.80053 0.80053 0.00303 1.00000
Tb6 Tb 0.44425 0.44425 0.67385 1.00000
Tb7 Tb 0.25168 0.25168 0.47920 1.00000
Tb8 Tb 0.93087 0.93087 0.12886 1.00000
Tb9 Tb 0.57989 0.57989 0.81716 1.00000
Tb10 Tb 0.74832 0.74832 0.52080 1.00000
Tb11 Tb 0.42011 0.42011 0.18284 1.00000
Tb12 Tb 0.06913 0.06913 0.87114 1.00000
Tb13 Tb 0.57373 0.18169 0.56207 1.00000
Tb14 Tb 0.23514 0.85001 0.22533 1.00000
Tb15 Tb 0.90683 0.51518 0.89626 1.00000
Tb16 Tb 0.81831 0.42627 0.43794 1.00000
Tb17 Tb 0.48482 0.09317 0.10374 1.00000
Tb18 Tb 0.14999 0.76486 0.77467 1.00000
Tb19 Tb 0.42627 0.81831 0.43794 1.00000
Tb20 Tb 0.09317 0.48482 0.10374 1.00000
Tb21 Tb 0.76486 0.14999 0.77467 1.00000
Tb22 Tb 0.18169 0.57373 0.56207 1.00000
Tb23 Tb 0.85001 0.23514 0.22533 1.00000
Tb24 Tb 0.51518 0.90683 0.89626 1.00000
Tb25 Tb 0.10603 0.68226 0.39460 1.00000
Tb26 Tb 0.77139 0.35670 0.05873 1.00000
Tb27 Tb 0.43489 0.02042 0.73285 1.00000
Tb28 Tb 0.31774 0.89397 0.60540 1.00000
Tb29 Tb 0.97958 0.56511 0.26715 1.00000
Tb30 Tb 0.64330 0.22861 0.94127 1.00000
Tb31 Tb 0.68226 0.10603 0.39460 1.00000
Tb32 Tb 0.35670 0.77139 0.05873 1.00000
Tb33 Tb 0.02042 0.43489 0.73285 1.00000
Tb34 Tb 0.89397 0.31774 0.60540 1.00000
Tb35 Tb 0.56511 0.97958 0.26715 1.00000
Tb36 Tb 0.22861 0.64330 0.94127 1.00000
Tl1 Tl 0.00000 0.00000 0.50000 1.00000
Tl2 Tl 0.66917 0.66917 0.16529 1.00000
Tl3 Tl 0.33083 0.33083 0.83471 1.00000
Tl4 Tl 0.66966 0.66966 0.66999 1.00000
Tl5 Tl 0.33034 0.33034 0.33001 1.00000
Co1 Co 0.54027 0.54027 0.54068 1.00000
Co2 Co 0.21408 0.21408 0.21128 1.00000
Co3 Co 0.86763 0.86763 0.87045 1.00000
Co4 Co 0.45973 0.45973 0.45932 1.00000
Co5 Co 0.13237 0.13237 0.12954 1.00000
Co6 Co 0.78592 0.78592 0.78872 1.00000
Co7 Co 0.00000 0.00000 0.00000 1.00000
Co8 Co 0.24498 0.24498 0.63123 1.00000
Co9 Co 0.90939 0.90939 0.30042 1.00000
Co10 Co 0.57192 0.57192 0.95971 1.00000
Co11 Co 0.75502 0.75502 0.36877 1.00000
Co12 Co 0.42808 0.42808 0.04029 1.00000
Co13 Co 0.09061 0.09061 0.69958 1.00000
