Tb36Ni13Sn5
Alexandria ALEXAlex-ID: agm009264388 · Space group: C2/m (#12)
Basic Information
Formula
Tb36Ni13Sn5
Alex-ID
agm009264388
Elements
3
Sites
54
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,381.89
ų
Cell a
8.4341
Å
Cell b
8.4341
Å
Cell c
21.9592
Å
α angle
76.32
°
β angle
76.32
°
γ angle
67.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb36Ni13Sn5
Tb
36.00 · 66.7%
Ni
13.00 · 24.1%
Sn
5.00 · 9.3%
Energy & Stability
Energy above hull
0.0160
eV/atom
Formation energy
-0.3868
eV/atom
Corrected total energy
-282.8557
eV
Raw total energy
-282.8557
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
47.8477
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B13C36_0_spg12
Decomposition
Tb12Ni5Sn Tb3Ni Tb5Sn3
Computed at
2024-07-22 07:47:53.651623
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: agm009264388).
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 agm009264388
data_agm009264388
_cell_length_a 8.43409
_cell_length_b 8.43409
_cell_length_c 21.95918
_cell_angle_alpha 76.31701
_cell_angle_beta 76.31701
_cell_angle_gamma 67.32743
_cell_volume 1381.89164
_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 0.89220 0.89220 0.15771 1.00000
Tb2 Tb 0.55509 0.55509 0.82454 1.00000
Tb3 Tb 0.20056 0.20056 0.49531 1.00000
Tb4 Tb 0.10780 0.10780 0.84229 1.00000
Tb5 Tb 0.79944 0.79944 0.50469 1.00000
Tb6 Tb 0.44491 0.44491 0.17546 1.00000
Tb7 Tb 0.24763 0.24763 0.97682 1.00000
Tb8 Tb 0.93034 0.93034 0.62973 1.00000
Tb9 Tb 0.57517 0.57517 0.31589 1.00000
Tb10 Tb 0.75237 0.75237 0.02318 1.00000
Tb11 Tb 0.42483 0.42483 0.68411 1.00000
Tb12 Tb 0.06966 0.06966 0.37027 1.00000
Tb13 Tb 0.57437 0.19055 0.05882 1.00000
Tb14 Tb 0.24249 0.85775 0.72317 1.00000
Tb15 Tb 0.90896 0.52142 0.39351 1.00000
Tb16 Tb 0.80945 0.42563 0.94118 1.00000
Tb17 Tb 0.47858 0.09104 0.60649 1.00000
Tb18 Tb 0.14225 0.75751 0.27683 1.00000
Tb19 Tb 0.42563 0.80945 0.94118 1.00000
Tb20 Tb 0.09104 0.47858 0.60649 1.00000
Tb21 Tb 0.75751 0.14225 0.27683 1.00000
Tb22 Tb 0.19055 0.57437 0.05882 1.00000
Tb23 Tb 0.85775 0.24249 0.72317 1.00000
Tb24 Tb 0.52142 0.90896 0.39351 1.00000
Tb25 Tb 0.10189 0.68316 0.89403 1.00000
Tb26 Tb 0.76788 0.36027 0.55687 1.00000
Tb27 Tb 0.42708 0.02054 0.23143 1.00000
Tb28 Tb 0.31684 0.89811 0.10597 1.00000
Tb29 Tb 0.97946 0.57292 0.76857 1.00000
Tb30 Tb 0.63973 0.23212 0.44313 1.00000
Tb31 Tb 0.68316 0.10189 0.89403 1.00000
Tb32 Tb 0.36027 0.76788 0.55687 1.00000
Tb33 Tb 0.02054 0.42708 0.23143 1.00000
Tb34 Tb 0.89811 0.31684 0.10597 1.00000
Tb35 Tb 0.57292 0.97946 0.76857 1.00000
Tb36 Tb 0.23212 0.63973 0.44313 1.00000
Ni1 Ni 0.54784 0.54784 0.04768 1.00000
Ni2 Ni 0.22201 0.22201 0.71882 1.00000
Ni3 Ni 0.87214 0.87214 0.37544 1.00000
Ni4 Ni 0.45216 0.45216 0.95232 1.00000
Ni5 Ni 0.12786 0.12786 0.62456 1.00000
Ni6 Ni 0.77799 0.77799 0.28118 1.00000
Ni7 Ni 0.00000 0.00000 0.50000 1.00000
Ni8 Ni 0.24746 0.24746 0.12617 1.00000
Ni9 Ni 0.91965 0.91965 0.79429 1.00000
Ni10 Ni 0.58002 0.58002 0.45558 1.00000
Ni11 Ni 0.75254 0.75254 0.87383 1.00000
Ni12 Ni 0.41998 0.41998 0.54442 1.00000
Ni13 Ni 0.08035 0.08035 0.20571 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 0.67036 0.67036 0.66719 1.00000
Sn3 Sn 0.32964 0.32964 0.33281 1.00000
Sn4 Sn 0.66840 0.66840 0.17116 1.00000
Sn5 Sn 0.33160 0.33160 0.82884 1.00000
