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TbPr5Al6

Alexandria ALEX

Alex-ID: agm006117271 · Space group: Immm (#71)

Basic Information

Formula
TbPr5Al6
Alex-ID
agm006117271
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.31
ų
Cell a
5.2883
Å
Cell b
7.4514
Å
Cell c
9.1475
Å
α angle
65.97
°
β angle
73.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr5Al6
Pr
5.00 · 41.7%
Tb
1.00 · 8.3%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-55.1314
eV
Raw total energy
-55.1314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
3.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

PrAl TbAl

Computed at

2023-08-17 08:42:46.591515

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: agm006117271).

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 agm006117271
data_agm006117271
_cell_length_a     5.28832
_cell_length_b     7.45142
_cell_length_c     9.14753
_cell_angle_alpha  65.96521
_cell_angle_beta   73.21117
_cell_angle_gamma  89.99982
_cell_volume       312.31219
_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
  Pr1 Pr 0.67291 0.17276 0.65448 1.00000
  Pr2 Pr 0.33687 0.33686 0.32629 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66313 0.66314 0.67371 1.00000
  Pr5 Pr 0.32709 0.82724 0.34552 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83689 0.59595 0.32618 1.00000
  Al2 Al 0.83688 0.07788 0.32618 1.00000
  Al3 Al 0.50001 0.76768 0.99999 1.00000
  Al4 Al 0.49999 0.23232 0.00001 1.00000
  Al5 Al 0.16312 0.92212 0.67382 1.00000
  Al6 Al 0.16311 0.40405 0.67382 1.00000
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