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Tb(TaAl2)2

Alexandria ALEX

Alex-ID: agm002367643 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(TaAl2)2
Alex-ID
agm002367643
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.26
ų
Cell a
5.4759
Å
Cell b
5.5928
Å
Cell c
5.5928
Å
α angle
76.29
°
β angle
60.70
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(TaAl2)2
Tb
1.00 · 14.3%
Al
4.00 · 57.1%
Ta
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-45.9475
eV
Raw total energy
-45.9475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

TbAl2 Ta2Al TaAl3

Computed at

2019-05-20 12:18:35

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: agm002367643).

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 agm002367643
data_agm002367643
_cell_length_a     5.47595
_cell_length_b     5.59276
_cell_length_c     5.59276
_cell_angle_alpha  76.29325
_cell_angle_beta   60.69943
_cell_angle_gamma  60.69943
_cell_volume       130.25846
_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 0.99998 1.00000 1.00000 1.00000
  Al1 Al 0.30526 0.38925 0.00003 1.00000
  Al2 Al 0.69470 0.61075 0.99997 1.00000
  Al3 Al 0.69470 0.99997 0.61075 1.00000
  Al4 Al 0.30526 0.00003 0.38925 1.00000
  Ta1 Ta 0.74979 0.49969 0.49969 1.00000
  Ta2 Ta 0.25016 0.50031 0.50031 1.00000
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