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TbAl3

Alexandria ALEX

Alex-ID: agm002367892 · Space group: Pmma (#51)

Basic Information

Formula
TbAl3
Alex-ID
agm002367892
Elements
2
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
164.71
ų
Cell a
4.2073
Å
Cell b
5.6472
Å
Cell c
6.9323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl3
Tb
2.00 · 25.0%
Al
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-33.8442
eV
Raw total energy
-33.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.6667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_40_spg51

Decomposition

TbAl3

Computed at

2019-05-25 09:53:54

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: agm002367892).

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 agm002367892
data_agm002367892
_cell_length_a     4.20727
_cell_length_b     5.64718
_cell_length_c     6.93234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.70694
_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 0.00000 0.75000 0.70325 1.00000
  Tb2 Tb 0.00000 0.25000 0.29675 1.00000
  Al1 Al 0.00000 0.25000 0.84303 1.00000
  Al2 Al 0.00000 0.75000 0.15697 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.00000 1.00000
  Al5 Al 0.50000 0.25000 0.61636 1.00000
  Al6 Al 0.50000 0.75000 0.38364 1.00000
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