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Tb3Al8Ni3

Alexandria ALEX

Alex-ID: agm005687514 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Al8Ni3
Alex-ID
agm005687514
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.99
ų
Cell a
4.3648
Å
Cell b
8.0613
Å
Cell c
8.0893
Å
α angle
65.91
°
β angle
74.35
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al8Ni3
Tb
3.00 · 21.4%
Al
8.00 · 57.1%
Ni
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.5278
eV/atom
Corrected total energy
-68.6015
eV
Raw total energy
-68.6015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

TbAl3Ni TbAl2Ni

Computed at

2023-06-29 09:24:14.623534

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: agm005687514).

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 agm005687514
data_agm005687514
_cell_length_a     4.36478
_cell_length_b     8.06134
_cell_length_c     8.08934
_cell_angle_alpha  65.90549
_cell_angle_beta   74.34847
_cell_angle_gamma  74.29271
_cell_volume       245.98743
_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 0.28323 0.72448 0.70906 1.00000
  Tb2 Tb 0.71677 0.27552 0.29094 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13056 0.16550 0.57338 1.00000
  Al2 Al 0.86944 0.83450 0.42662 1.00000
  Al3 Al 0.85080 0.43467 0.86372 1.00000
  Al4 Al 0.14920 0.56533 0.13628 1.00000
  Al5 Al 0.50899 0.65719 0.32482 1.00000
  Al6 Al 0.49101 0.34281 0.67518 1.00000
  Al7 Al 0.35063 0.02517 0.27357 1.00000
  Al8 Al 0.64937 0.97483 0.72643 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65330 0.69461 0.99878 1.00000
  Ni3 Ni 0.34670 0.30539 0.00122 1.00000
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