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Li3Tb(NdS3)2

Alexandria ALEX

Alex-ID: agm033307339 · Space group: C2/m (#12)

Basic Information

Formula
Li3Tb(NdS3)2
Alex-ID
agm033307339
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.12
ų
Cell a
8.7848
Å
Cell b
8.7848
Å
Cell c
7.7253
Å
α angle
80.26
°
β angle
80.26
°
γ angle
26.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tb(NdS3)2
Li
3.00 · 25.0%
Tb
1.00 · 8.3%
Nd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-2.1282
eV/atom
Corrected total energy
-70.2216
eV
Raw total energy
-66.2408
eV

Electronic Structure

Indirect band gap
1.8064
eV
Direct band gap
1.9952
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

LiTbS2 Nd2S3 Li2S

Computed at

2024-07-21 15:47:11.632259

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: agm033307339).

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 agm033307339
data_agm033307339
_cell_length_a     8.78483
_cell_length_b     8.78483
_cell_length_c     7.72532
_cell_angle_alpha  80.26246
_cell_angle_beta   80.26246
_cell_angle_gamma  26.40679
_cell_volume       261.11735
_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 0.50000 0.00000 1.00000
  Li2 Li 0.84248 0.84248 0.32714 1.00000
  Li3 Li 0.15752 0.15752 0.67286 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83297 0.83297 0.82697 1.00000
  Nd2 Nd 0.16703 0.16703 0.17303 1.00000
  S1 S 0.33658 0.33658 0.56940 1.00000
  S2 S 0.66467 0.66467 0.91480 1.00000
  S3 S 0.66342 0.66342 0.43060 1.00000
  S4 S 0.99879 0.99879 0.25274 1.00000
  S5 S 0.00121 0.00121 0.74726 1.00000
  S6 S 0.33533 0.33533 0.08520 1.00000
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