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TbPr(AlNi2)2

Alexandria ALEX

Alex-ID: agm034792249 · Space group: R-3m (#166)

Basic Information

Formula
TbPr(AlNi2)2
Alex-ID
agm034792249
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
140.56
ų
Cell a
9.6437
Å
Cell b
9.6437
Å
Cell c
9.6437
Å
α angle
24.97
°
β angle
24.97
°
γ angle
24.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr(AlNi2)2
Tb
1.00 · 12.5%
Pr
1.00 · 12.5%
Al
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5387
eV/atom
Corrected total energy
-44.3528
eV
Raw total energy
-44.3528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

TbPr(AlNi2)2

Computed at

2024-09-25 11:24:45.167204

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: agm034792249).

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 agm034792249
data_agm034792249
_cell_length_a     9.64370
_cell_length_b     9.64370
_cell_length_c     9.64370
_cell_angle_alpha  24.96568
_cell_angle_beta   24.96568
_cell_angle_gamma  24.96568
_cell_volume       140.55755
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75323 0.75323 0.75323 1.00000
  Al2 Al 0.24677 0.24677 0.24677 1.00000
  Ni1 Ni 0.40219 0.40219 0.40219 1.00000
  Ni2 Ni 0.89708 0.89708 0.89708 1.00000
  Ni3 Ni 0.10292 0.10292 0.10292 1.00000
  Ni4 Ni 0.59781 0.59781 0.59781 1.00000
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