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LiTb4Tl2Ag

Alexandria ALEX

Alex-ID: agm045732593 · Space group: R-3m (#166)

Basic Information

Formula
LiTb4Tl2Ag
Alex-ID
agm045732593
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.46
ų
Cell a
9.1802
Å
Cell b
9.1802
Å
Cell c
9.1802
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb4Tl2Ag
Li
1.00 · 12.5%
Tb
4.00 · 50.0%
Tl
2.00 · 25.0%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.2824
eV/atom
Corrected total energy
-30.2859
eV
Raw total energy
-30.2859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1847
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tb5Tl3 LiTbTl TbAg Tb

Computed at

2025-07-01 04:35:50

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: agm045732593).

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 agm045732593
data_agm045732593
_cell_length_a     9.18021
_cell_length_b     9.18021
_cell_length_c     9.18021
_cell_angle_alpha  33.54760
_cell_angle_beta   33.54760
_cell_angle_gamma  33.54760
_cell_volume       210.45667
_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
  Tb1 Tb 0.62014 0.62014 0.62014 1.00000
  Tb2 Tb 0.12912 0.12912 0.12912 1.00000
  Tb3 Tb 0.87088 0.87088 0.87088 1.00000
  Tb4 Tb 0.37986 0.37986 0.37986 1.00000
  Tl1 Tl 0.25698 0.25698 0.25698 1.00000
  Tl2 Tl 0.74302 0.74302 0.74302 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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