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Tb4Al3Au

Alexandria ALEX

Alex-ID: agm003554629 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Tb4Al3Au
Alex-ID
agm003554629
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
197.59
ų
Cell a
3.7826
Å
Cell b
4.5115
Å
Cell c
11.5785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Al3Au
Tb
4.00 · 50.0%
Al
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.4914
eV/atom
Corrected total energy
-36.9745
eV
Raw total energy
-36.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
7.7039
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

TbAl Tb2Au TbAl2

Computed at

2022-04-01 10:10:16.532217

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: agm003554629).

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 agm003554629
data_agm003554629
_cell_length_a     3.78262
_cell_length_b     4.51147
_cell_length_c     11.57851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.58931
_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 0.34425 1.00000
  Tb2 Tb 0.00000 0.50000 0.85441 1.00000
  Tb3 Tb 0.00000 0.00000 0.14681 1.00000
  Tb4 Tb 0.50000 0.00000 0.65500 1.00000
  Al1 Al 0.00000 0.50000 0.56689 1.00000
  Al2 Al 0.00000 0.00000 0.43087 1.00000
  Al3 Al 0.50000 0.00000 0.92863 1.00000
  Au1 Au 0.50000 0.50000 0.07315 1.00000
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