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Tb2Al5Cu2Pd

Alexandria ALEX

Alex-ID: agm005139345 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2Al5Cu2Pd
Alex-ID
agm005139345
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
352.19
ų
Cell a
3.9423
Å
Cell b
9.4518
Å
Cell c
9.4518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al5Cu2Pd
Tb
4.00 · 20.0%
Al
10.00 · 50.0%
Cu
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.5024
eV/atom
Corrected total energy
-93.0583
eV
Raw total energy
-93.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
6.6938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tb3Al7Pd2 TbAl3Pd2 Tb2(AlCu)5 Tb4(Al8Pd3)3

Computed at

2022-07-14 11:27:18.722257

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: agm005139345).

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 agm005139345
data_agm005139345
_cell_length_a     3.94227
_cell_length_b     9.45180
_cell_length_c     9.45180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.18909
_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 0.68505 0.18505 1.00000
  Tb2 Tb 0.00000 0.31495 0.81495 1.00000
  Tb3 Tb 0.00000 0.18505 0.31495 1.00000
  Tb4 Tb 0.00000 0.81495 0.68505 1.00000
  Al1 Al 0.50000 0.20252 0.05364 1.00000
  Al2 Al 0.50000 0.79748 0.94636 1.00000
  Al3 Al 0.50000 0.05364 0.79748 1.00000
  Al4 Al 0.50000 0.70252 0.44636 1.00000
  Al5 Al 0.50000 0.94636 0.20252 1.00000
  Al6 Al 0.50000 0.29748 0.55364 1.00000
  Al7 Al 0.50000 0.55364 0.70252 1.00000
  Al8 Al 0.50000 0.44636 0.29748 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.10982 0.60982 1.00000
  Cu2 Cu 0.00000 0.89018 0.39018 1.00000
  Cu3 Cu 0.00000 0.60982 0.89018 1.00000
  Cu4 Cu 0.00000 0.39018 0.10982 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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