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LiTb3(NdTe3)2

Alexandria ALEX

Alex-ID: agm004612902 · Space group: C2/m (#12)

Basic Information

Formula
LiTb3(NdTe3)2
Alex-ID
agm004612902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.13
ų
Cell a
4.3945
Å
Cell b
8.8297
Å
Cell c
9.8686
Å
α angle
103.06
°
β angle
102.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb3(NdTe3)2
Li
1.00 · 8.3%
Tb
3.00 · 25.0%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.3580
eV/atom
Corrected total energy
-60.5012
eV
Raw total energy
-60.5011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
3.8498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbNdTe2 Tb5Te6 Li2Te NdTe

Computed at

2022-06-27 20:36:28.285358

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: agm004612902).

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 agm004612902
data_agm004612902
_cell_length_a     4.39447
_cell_length_b     8.82968
_cell_length_c     9.86860
_cell_angle_alpha  103.06396
_cell_angle_beta   102.86467
_cell_angle_gamma  90.00000
_cell_volume       363.13470
_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 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83014 0.16839 0.66027 1.00000
  Tb3 Tb 0.16986 0.83161 0.33973 1.00000
  Nd1 Nd 0.82999 0.65886 0.65998 1.00000
  Nd2 Nd 0.17001 0.34114 0.34002 1.00000
  Te1 Te 0.33801 0.92557 0.67602 1.00000
  Te2 Te 0.66247 0.58979 0.32493 1.00000
  Te3 Te 0.66199 0.07443 0.32398 1.00000
  Te4 Te 0.99793 0.24275 0.99585 1.00000
  Te5 Te 0.00207 0.75725 0.00415 1.00000
  Te6 Te 0.33753 0.41021 0.67507 1.00000
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