Navigation

HEAS Data Platform · Materials Science Database

Tb3Al3Au2

Alexandria ALEX

Alex-ID: agm009332771 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3Al3Au2
Alex-ID
agm009332771
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
356.78
ų
Cell a
5.7999
Å
Cell b
5.7999
Å
Cell c
14.8851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al3Au2
Tb
6.00 · 37.5%
Al
6.00 · 37.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.6859
eV/atom
Corrected total energy
-74.3514
eV
Raw total energy
-74.3514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
9.3657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1476_spg12

Decomposition

TbAlAu TbAl2 TbAu

Computed at

2024-05-03 11:46:26.651559

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: agm009332771).

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 agm009332771
data_agm009332771
_cell_length_a     5.79992
_cell_length_b     5.79992
_cell_length_c     14.88508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.55880
_cell_volume       356.77881
_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 0.58641 0.41359 0.88853 1.00000
  Tb2 Tb 0.41359 0.58641 0.38853 1.00000
  Tb3 Tb 0.58641 0.41359 0.61147 1.00000
  Tb4 Tb 0.41359 0.58641 0.11147 1.00000
  Tb5 Tb 0.86338 0.13662 0.75000 1.00000
  Tb6 Tb 0.13662 0.86338 0.25000 1.00000
  Al1 Al 0.88115 0.11885 0.96545 1.00000
  Al2 Al 0.11885 0.88115 0.46545 1.00000
  Al3 Al 0.88115 0.11885 0.53455 1.00000
  Al4 Al 0.11885 0.88115 0.03455 1.00000
  Al5 Al 0.15530 0.84470 0.75000 1.00000
  Al6 Al 0.84470 0.15530 0.25000 1.00000
  Au1 Au 0.70216 0.29784 0.39640 1.00000
  Au2 Au 0.29784 0.70216 0.89640 1.00000
  Au3 Au 0.70216 0.29784 0.10360 1.00000
  Au4 Au 0.29784 0.70216 0.60360 1.00000
Get direct link