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LiTb2(NdTe2)3

Alexandria ALEX

Alex-ID: agm004612901 · Space group: C2/m (#12)

Basic Information

Formula
LiTb2(NdTe2)3
Alex-ID
agm004612901
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.50
ų
Cell a
4.4154
Å
Cell b
8.8536
Å
Cell c
9.8954
Å
α angle
103.26
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb2(NdTe2)3
Li
1.00 · 8.3%
Tb
2.00 · 16.7%
Nd
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.3668
eV/atom
Corrected total energy
-60.7470
eV
Raw total energy
-60.7469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0723
eV
DOS at Fermi level
4.4339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb3(NdTe3)2 Tb5Te6 Li2Te NdTe

Computed at

2022-06-27 20:37:37.760034

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: agm004612901).

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 agm004612901
data_agm004612901
_cell_length_a     4.41539
_cell_length_b     8.85359
_cell_length_c     9.89536
_cell_angle_alpha  103.25525
_cell_angle_beta   102.89142
_cell_angle_gamma  90.00000
_cell_volume       366.49998
_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 0.83312 0.66342 0.66624 1.00000
  Tb2 Tb 0.16688 0.33658 0.33376 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83252 0.16927 0.66504 1.00000
  Nd3 Nd 0.16748 0.83073 0.33496 1.00000
  Te1 Te 0.33964 0.91370 0.67929 1.00000
  Te2 Te 0.66822 0.57829 0.33644 1.00000
  Te3 Te 0.66036 0.08630 0.32071 1.00000
  Te4 Te 0.00213 0.23617 0.00425 1.00000
  Te5 Te 0.99787 0.76383 0.99575 1.00000
  Te6 Te 0.33178 0.42171 0.66356 1.00000
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