Navigation

HEAS Data Platform · Materials Science Database

Tb3Al2In3

Alexandria ALEX

Alex-ID: agm002251007 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Al2In3
Alex-ID
agm002251007
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
202.59
ų
Cell a
3.6869
Å
Cell b
7.9655
Å
Cell c
7.9655
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al2In3
Tb
3.00 · 37.5%
Al
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.3794
eV/atom
Corrected total energy
-32.7323
eV
Raw total energy
-32.7323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

Tb3In5 TbAl2 TbIn

Computed at

2018-12-28 14:55:44

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: agm002251007).

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 agm002251007
data_agm002251007
_cell_length_a     3.68690
_cell_length_b     7.96551
_cell_length_c     7.96551
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.59041
_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 0.50000 0.62416 0.62416 1.00000
  Tb2 Tb 0.50000 0.37584 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.37584 1.00000
  Al1 Al 0.00000 0.66667 0.33333 1.00000
  Al2 Al 0.00000 0.33333 0.66667 1.00000
  In1 In 0.00000 0.26587 0.26587 1.00000
  In2 In 0.00000 0.73413 0.00000 1.00000
  In3 In 0.00000 0.00000 0.73413 1.00000
Get direct link