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LiTb2ZrS5

Alexandria ALEX

Alex-ID: agm005159080 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTb2ZrS5
Alex-ID
agm005159080
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
355.30
ų
Cell a
3.8073
Å
Cell b
8.2653
Å
Cell c
11.6026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb2ZrS5
Li
2.00 · 11.1%
Tb
4.00 · 22.2%
Zr
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-2.1175
eV/atom
Corrected total energy
-118.8428
eV
Raw total energy
-112.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8592
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

LiTbS2 Zr2S3 Tb2S3

Computed at

2023-01-09 16:26:50.317307

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: agm005159080).

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 agm005159080
data_agm005159080
_cell_length_a     3.80730
_cell_length_b     8.26533
_cell_length_c     11.60261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.31578
_cell_volume       355.30196
_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 0.51235 0.02470 0.97344 1.00000
  Li2 Li 0.48765 0.97530 0.47344 1.00000
  Tb1 Tb 0.86952 0.73904 0.79596 1.00000
  Tb2 Tb 0.10950 0.21900 0.69183 1.00000
  Tb3 Tb 0.13048 0.26096 0.29596 1.00000
  Tb4 Tb 0.89050 0.78100 0.19183 1.00000
  Zr1 Zr 0.80490 0.60981 0.50583 1.00000
  Zr2 Zr 0.19510 0.39019 0.00583 1.00000
  S1 S 0.35931 0.71863 0.00029 1.00000
  S2 S 0.69109 0.38218 0.84904 1.00000
  S3 S 0.49657 0.99315 0.77822 1.00000
  S4 S 0.28380 0.56760 0.66299 1.00000
  S5 S 0.95012 0.90024 0.56636 1.00000
  S6 S 0.64069 0.28137 0.50029 1.00000
  S7 S 0.30891 0.61782 0.34904 1.00000
  S8 S 0.50343 0.00685 0.27822 1.00000
  S9 S 0.71620 0.43240 0.16299 1.00000
  S10 S 0.04988 0.09976 0.06636 1.00000
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