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Li2TbNdPb2

Alexandria ALEX

Alex-ID: agm050232012 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2TbNdPb2
Alex-ID
agm050232012
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
151.11
ų
Cell a
4.8008
Å
Cell b
4.8008
Å
Cell c
7.5709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TbNdPb2
Li
2.00 · 33.3%
Tb
1.00 · 16.7%
Nd
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.5258
eV/atom
Corrected total energy
-23.8040
eV
Raw total energy
-23.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1692
eV
DOS at Fermi level
1.9151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

LiTbPb LiNdPb

Computed at

2025-01-26 05:10:51

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: agm050232012).

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 agm050232012
data_agm050232012
_cell_length_a     4.80077
_cell_length_b     4.80077
_cell_length_c     7.57092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       151.11239
_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 0.72330 1.00000
  Li2 Li 0.66667 0.33333 0.27670 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33333 0.66667 0.25756 1.00000
  Pb2 Pb 0.66667 0.33333 0.74244 1.00000
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