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Tb2Al3Au

Alexandria ALEX

Alex-ID: agm003428124 · Space group: Fmmm (#69)

Basic Information

Formula
Tb2Al3Au
Alex-ID
agm003428124
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
258.76
ų
Cell a
5.7998
Å
Cell b
5.7998
Å
Cell c
9.0988
Å
α angle
112.92
°
β angle
112.92
°
γ angle
77.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al3Au
Tb
4.00 · 33.3%
Al
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.6174
eV/atom
Corrected total energy
-54.9661
eV
Raw total energy
-54.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
7.9274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

TbAlAu TbAl2

Computed at

2022-02-12 14:09:18.115899

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: agm003428124).

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 agm003428124
data_agm003428124
_cell_length_a     5.79977
_cell_length_b     5.79977
_cell_length_c     9.09883
_cell_angle_alpha  112.91691
_cell_angle_beta   112.91691
_cell_angle_gamma  77.18591
_cell_volume       258.76352
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.74677 0.25323 0.00000 1.00000
  Tb3 Tb 0.25000 0.75000 0.50000 1.00000
  Tb4 Tb 0.25323 0.74677 0.00000 1.00000
  Al1 Al 0.83111 0.83111 0.16635 1.00000
  Al2 Al 0.66476 0.66476 0.83365 1.00000
  Al3 Al 0.16889 0.16889 0.83365 1.00000
  Al4 Al 0.33524 0.33524 0.16635 1.00000
  Al5 Al 0.16574 0.16574 0.33149 1.00000
  Al6 Al 0.83426 0.83426 0.66851 1.00000
  Au1 Au 0.66892 0.66892 0.33784 1.00000
  Au2 Au 0.33108 0.33108 0.66216 1.00000
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