Navigation

HEAS Data Platform · Materials Science Database

Li7Tb3Au4

Alexandria ALEX

Alex-ID: agm005702122 · Space group: C2/m (#12)

Basic Information

Formula
Li7Tb3Au4
Alex-ID
agm005702122
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.68
ų
Cell a
4.1700
Å
Cell b
8.1271
Å
Cell c
9.0300
Å
α angle
74.51
°
β angle
76.65
°
γ angle
75.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Tb3Au4
Li
7.00 · 50.0%
Tb
3.00 · 21.4%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.4710
eV/atom
Corrected total energy
-46.9971
eV
Raw total energy
-46.9971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
6.5895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Li15Au4 LiTbAu Li

Computed at

2023-06-29 16:37:42.016942

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: agm005702122).

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 agm005702122
data_agm005702122
_cell_length_a     4.17002
_cell_length_b     8.12707
_cell_length_c     9.03002
_cell_angle_alpha  74.51027
_cell_angle_beta   76.65008
_cell_angle_gamma  75.13447
_cell_volume       280.67662
_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 0.32541 0.84477 0.50441 1.00000
  Li2 Li 0.47969 0.22332 0.81729 1.00000
  Li3 Li 0.83271 0.40093 0.93364 1.00000
  Li4 Li 0.67459 0.15523 0.49559 1.00000
  Li5 Li 0.16729 0.59907 0.06636 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.52031 0.77668 0.18271 1.00000
  Tb1 Tb 0.29734 0.17901 0.22631 1.00000
  Tb2 Tb 0.70266 0.82099 0.77369 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.65403 0.43862 0.25331 1.00000
  Au2 Au 0.34597 0.56138 0.74669 1.00000
  Au3 Au 0.89531 0.89340 0.31597 1.00000
  Au4 Au 0.10469 0.10660 0.68403 1.00000
Get direct link