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Tb3Al7Au2

Alexandria ALEX

Alex-ID: agm002252136 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Al7Au2
Alex-ID
agm002252136
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.37
ų
Cell a
5.5799
Å
Cell b
5.5799
Å
Cell c
9.3139
Å
α angle
72.52
°
β angle
72.52
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al7Au2
Tb
3.00 · 25.0%
Au
2.00 · 16.7%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.5866
eV/atom
Corrected total energy
-53.7096
eV
Raw total energy
-53.7096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.5730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TbAl3Au Tb3Al7Au4 TbAl2

Computed at

2018-10-28 05:39:12

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: agm002252136).

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 agm002252136
data_agm002252136
_cell_length_a     5.57988
_cell_length_b     5.57988
_cell_length_c     9.31386
_cell_angle_alpha  72.52137
_cell_angle_beta   72.52137
_cell_angle_gamma  59.91726
_cell_volume       235.36651
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.14249 0.14249 0.57224 1.00000
  Tb3 Tb 0.85751 0.85751 0.42776 1.00000
  Au1 Au 0.66387 0.66387 0.00900 1.00000
  Au2 Au 0.33613 0.33613 0.99100 1.00000
  Al1 Al 0.92595 0.41212 0.24951 1.00000
  Al2 Al 0.41212 0.92595 0.24951 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.07405 0.58788 0.75049 1.00000
  Al5 Al 0.41221 0.41221 0.24950 1.00000
  Al6 Al 0.58788 0.07405 0.75049 1.00000
  Al7 Al 0.58779 0.58779 0.75050 1.00000
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