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TbAl2Pd3

Alexandria ALEX

Alex-ID: agm005679775 · Space group: P6/mmm (#191)

Basic Information

Formula
TbAl2Pd3
Alex-ID
agm005679775
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
114.25
ų
Cell a
4.1090
Å
Cell b
5.6662
Å
Cell c
5.6662
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2Pd3
Tb
1.00 · 16.7%
Al
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.7592
eV/atom
Corrected total energy
-32.2569
eV
Raw total energy
-32.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_321_spg183

Decomposition

TbAlPd2 AlPd

Computed at

2023-08-07 02:55:35.004775

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: agm005679775).

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 agm005679775
data_agm005679775
_cell_length_a     4.10900
_cell_length_b     5.66617
_cell_length_c     5.66617
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.24737
_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 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.33333 0.66667 1.00000
  Al2 Al 0.50000 0.66667 0.33333 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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