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HEAS Data Platform · Materials Science Database

Tb6AlNi3

Alexandria ALEX

Alex-ID: agm013407752 · Space group: P1 (#1)

Basic Information

Formula
Tb6AlNi3
Alex-ID
agm013407752
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
230.97
ų
Cell a
5.1864
Å
Cell b
6.0804
Å
Cell c
8.2320
Å
α angle
96.75
°
β angle
98.88
°
γ angle
113.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6AlNi3
Tb
6.00 · 60.0%
Al
1.00 · 10.0%
Ni
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2842
eV/atom
Corrected total energy
-51.7334
eV
Raw total energy
-51.7334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Tb4AlNi TbNi

Computed at

2024-05-28 08:52:03.919462

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: agm013407752).

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 agm013407752
data_agm013407752
_cell_length_a     5.18641
_cell_length_b     6.08038
_cell_length_c     8.23204
_cell_angle_alpha  96.75380
_cell_angle_beta   98.87957
_cell_angle_gamma  113.29492
_cell_volume       230.97017
_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 0.55656 0.69098 0.48259 1.00000
  Tb2 Tb 0.83296 0.01775 0.87401 1.00000
  Tb3 Tb 0.89973 0.31758 0.51034 1.00000
  Tb4 Tb 0.15825 0.62930 0.90618 1.00000
  Tb5 Tb 0.15984 0.95581 0.30883 1.00000
  Tb6 Tb 0.57734 0.37581 0.10330 1.00000
  Al1 Al 0.44082 0.28930 0.72287 1.00000
  Ni1 Ni 0.62861 0.93039 0.18681 1.00000
  Ni2 Ni 0.16873 0.85085 0.62957 1.00000
  Ni3 Ni 0.09855 0.37781 0.19862 1.00000
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