Navigation

HEAS Data Platform · Materials Science Database

Li2TbNdTl2

Alexandria ALEX

Alex-ID: agm065337065 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2TbNdTl2
Alex-ID
agm065337065
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
147.62
ų
Cell a
5.0117
Å
Cell b
5.0117
Å
Cell c
6.7867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TbNdTl2
Li
2.00 · 33.3%
Tb
1.00 · 16.7%
Nd
1.00 · 16.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-19.6204
eV
Raw total energy
-19.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1982
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D2_581_spg12

Decomposition

LiNdTl LiTbTl

Computed at

2024-11-15 05:14:28.417377

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: agm065337065).

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 agm065337065
data_agm065337065
_cell_length_a     5.01170
_cell_length_b     5.01170
_cell_length_c     6.78671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       147.62478
_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 0.33333 0.66667 0.74179 1.00000
  Li2 Li 0.66667 0.33333 0.25821 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.25597 1.00000
  Tl2 Tl 0.66667 0.33333 0.74403 1.00000
Get direct link