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HEAS Data Platform · Materials Science Database

Tb3AlNi

Alexandria ALEX

Alex-ID: agm003722158 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Tb3AlNi
Alex-ID
agm003722158
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
254.21
ų
Cell a
5.1778
Å
Cell b
7.1029
Å
Cell c
6.9388
Å
α angle
95.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3AlNi
Tb
6.00 · 60.0%
Al
2.00 · 20.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.2079
eV/atom
Corrected total energy
-48.9322
eV
Raw total energy
-48.9322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.4860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4932_spg6

Decomposition

TbAlNi Tb4AlNi

Computed at

2022-04-15 10:37:07.942460

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: agm003722158).

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 agm003722158
data_agm003722158
_cell_length_a     5.17784
_cell_length_b     7.10290
_cell_length_c     6.93884
_cell_angle_alpha  95.04400
_cell_angle_beta   89.99619
_cell_angle_gamma  89.99919
_cell_volume       254.20628
_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 0.54312 0.98349 0.65822 1.00000
  Tb2 Tb 0.54310 0.34600 0.01873 1.00000
  Tb3 Tb 0.04313 0.18130 0.40489 1.00000
  Tb4 Tb 0.04312 0.63673 0.85092 1.00000
  Tb5 Tb 0.54313 0.51427 0.46267 1.00000
  Tb6 Tb 0.54314 0.88626 0.15067 1.00000
  Al1 Al 0.04312 0.75467 0.39070 1.00000
  Al2 Al 0.04311 0.12467 0.93098 1.00000
  Ni1 Ni 0.54314 0.65652 0.82143 1.00000
  Ni2 Ni 0.04305 0.45934 0.18765 1.00000
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