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Tb2Dy2Al3

Alexandria ALEX

Alex-ID: agm011490636 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Dy2Al3
Alex-ID
agm011490636
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.01
ų
Cell a
14.7146
Å
Cell b
14.7146
Å
Cell c
14.7146
Å
α angle
166.48
°
β angle
166.48
°
γ angle
19.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Al3
Tb
2.00 · 28.6%
Dy
2.00 · 28.6%
Al
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-32.0045
eV
Raw total energy
-32.0045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Dy2Al TbAl

Computed at

2025-06-07 14:24:56

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: agm011490636).

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 agm011490636
data_agm011490636
_cell_length_a     14.71456
_cell_length_b     14.71456
_cell_length_c     14.71456
_cell_angle_alpha  166.48422
_cell_angle_beta   166.48422
_cell_angle_gamma  19.15905
_cell_volume       174.00656
_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 0.29720 0.29720 0.00000 1.00000
  Tb2 Tb 0.70280 0.70280 1.00000 1.00000
  Dy1 Dy 0.43267 0.43267 0.00000 1.00000
  Dy2 Dy 0.56733 0.56733 0.00000 1.00000
  Al1 Al 0.13530 0.13530 1.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.86470 0.86470 0.00000 1.00000
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