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TbPrAl

Alexandria ALEX

Alex-ID: agm005679666 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TbPrAl
Alex-ID
agm005679666
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
169.32
ų
Cell a
5.3814
Å
Cell b
5.3814
Å
Cell c
6.7494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrAl
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.2124
eV/atom
Corrected total energy
-27.5977
eV
Raw total energy
-27.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3655
Total magnetisation
-0.0068
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Pr TbAl

Computed at

2023-06-16 20:47:56.191252

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: agm005679666).

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 agm005679666
data_agm005679666
_cell_length_a     5.38143
_cell_length_b     5.38143
_cell_length_c     6.74943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97348
_cell_volume       169.32002
_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 0.66658 0.83342 0.75000 1.00000
  Tb2 Tb 0.33342 0.16658 0.25000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.33320 0.16680 0.75000 1.00000
  Al2 Al 0.66680 0.83320 0.25000 1.00000
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