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Tb4Al3Ni

Alexandria ALEX

Alex-ID: agm005990025 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Al3Ni
Alex-ID
agm005990025
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
181.22
ų
Cell a
3.4860
Å
Cell b
3.4860
Å
Cell c
14.9131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Al3Ni
Ni
1.00 · 12.5%
Tb
4.00 · 50.0%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.3835
eV/atom
Corrected total energy
-38.6174
eV
Raw total energy
-38.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

TbAl TbAlNi Tb4AlNi

Computed at

2023-09-14 00:13:38.964188

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: agm005990025).

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 agm005990025
data_agm005990025
_cell_length_a     3.48596
_cell_length_b     3.48596
_cell_length_c     14.91310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.22271
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.89042 1.00000
  Tb2 Tb 0.00000 0.00000 0.10958 1.00000
  Tb3 Tb 0.00000 0.00000 0.36894 1.00000
  Tb4 Tb 0.00000 0.00000 0.63106 1.00000
  Al1 Al 0.50000 0.50000 0.24019 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.75981 1.00000
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