Navigation

HEAS Data Platform · Materials Science Database

Li3(TbAu2)2

Alexandria ALEX

Alex-ID: agm003335657 · Space group: Cmce (#64)

Basic Information

Formula
Li3(TbAu2)2
Alex-ID
agm003335657
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
348.51
ų
Cell a
5.7994
Å
Cell b
7.8484
Å
Cell c
8.1874
Å
α angle
90.00
°
β angle
110.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TbAu2)2
Li
6.00 · 33.3%
Tb
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.6209
eV/atom
Corrected total energy
-67.4082
eV
Raw total energy
-67.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
10.3788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

LiTbAu2 Li3Au TbAu

Computed at

2022-01-29 20:07:28.316626

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: agm003335657).

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 agm003335657
data_agm003335657
_cell_length_a     5.79938
_cell_length_b     7.84844
_cell_length_c     8.18743
_cell_angle_alpha  90.00000
_cell_angle_beta   110.74217
_cell_angle_gamma  90.00000
_cell_volume       348.50522
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.53478 0.75000 0.56956 1.00000
  Li4 Li 0.96522 0.25000 0.43044 1.00000
  Li5 Li 0.46522 0.25000 0.43044 1.00000
  Li6 Li 0.03478 0.75000 0.56956 1.00000
  Tb1 Tb 0.11406 0.58699 0.22812 1.00000
  Tb2 Tb 0.88594 0.41301 0.77188 1.00000
  Tb3 Tb 0.38594 0.08699 0.77188 1.00000
  Tb4 Tb 0.61406 0.91301 0.22812 1.00000
  Au1 Au 0.70358 0.75000 0.90716 1.00000
  Au2 Au 0.79642 0.25000 0.09284 1.00000
  Au3 Au 0.29642 0.25000 0.09284 1.00000
  Au4 Au 0.20358 0.75000 0.90716 1.00000
  Au5 Au 0.18458 0.95786 0.36917 1.00000
  Au6 Au 0.81542 0.04214 0.63083 1.00000
  Au7 Au 0.31542 0.45786 0.63083 1.00000
  Au8 Au 0.68458 0.54214 0.36917 1.00000
Get direct link