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HEAS Data Platform · Materials Science Database

Tb3Ni6Sn5

Alexandria ALEX

Alex-ID: agm005705663 · Space group: Immm (#71)

Basic Information

Formula
Tb3Ni6Sn5
Alex-ID
agm005705663
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.20
ų
Cell a
4.3758
Å
Cell b
8.1469
Å
Cell c
8.1469
Å
α angle
72.52
°
β angle
74.42
°
γ angle
74.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ni6Sn5
Tb
3.00 · 21.4%
Ni
6.00 · 42.9%
Sn
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.5182
eV/atom
Corrected total energy
-75.8694
eV
Raw total energy
-75.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3586
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Ni3Sn2 TbNiSn

Computed at

2023-06-30 11:48:10.863815

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: agm005705663).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005705663
data_agm005705663
_cell_length_a     4.37580
_cell_length_b     8.14685
_cell_length_c     8.14685
_cell_angle_alpha  72.52211
_cell_angle_beta   74.42155
_cell_angle_gamma  74.42154
_cell_volume       261.20260
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.68749 0.31251 0.31251 1.00000
  Tb3 Tb 0.31251 0.68749 0.68749 1.00000
  Ni1 Ni 0.50000 0.68180 0.31820 1.00000
  Ni2 Ni 0.50000 0.31820 0.68180 1.00000
  Ni3 Ni 0.88448 0.39232 0.83871 1.00000
  Ni4 Ni 0.11552 0.60768 0.16129 1.00000
  Ni5 Ni 0.88448 0.83871 0.39232 1.00000
  Ni6 Ni 0.11552 0.16129 0.60768 1.00000
  Sn1 Sn 0.66962 0.67294 0.98783 1.00000
  Sn2 Sn 0.33038 0.32706 0.01217 1.00000
  Sn3 Sn 0.66962 0.98783 0.67294 1.00000
  Sn4 Sn 0.33038 0.01217 0.32706 1.00000
  Sn5 Sn 0.00000 0.50000 0.50000 1.00000
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