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LiTb(SO4)2

Alexandria ALEX

Alex-ID: agm005273363 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula
LiTb(SO4)2
Alex-ID
agm005273363
Elements
4
Sites
24
Space group
P-4n2 (#118)
Crystal system
tetragonal
Volume
345.71
ų
Cell a
7.5884
Å
Cell b
7.5884
Å
Cell c
6.0036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb(SO4)2
Li
2.00 · 8.3%
Tb
2.00 · 8.3%
S
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-2.5153
eV/atom
Corrected total energy
-169.3005
eV
Raw total energy
-155.4100
eV

Electronic Structure

Indirect band gap
5.6291
eV
Direct band gap
5.6941
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D8_141_spg118

Decomposition

Tb2(SO4)3 Li2SO4

Computed at

2023-05-09 19:33:49.218236

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: agm005273363).

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 agm005273363
data_agm005273363
_cell_length_a     7.58838
_cell_length_b     7.58838
_cell_length_c     6.00359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.70822
_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 0.75000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Tb1 Tb 0.50000 0.00000 0.25000 1.00000
  Tb2 Tb 0.00000 0.50000 0.75000 1.00000
  S1 S 0.27686 0.22314 0.75000 1.00000
  S2 S 0.72314 0.77686 0.75000 1.00000
  S3 S 0.22314 0.72314 0.25000 1.00000
  S4 S 0.77686 0.27686 0.25000 1.00000
  O1 O 0.40592 0.17871 0.93366 1.00000
  O2 O 0.59408 0.82129 0.93366 1.00000
  O3 O 0.09408 0.67871 0.43366 1.00000
  O4 O 0.90592 0.32129 0.43366 1.00000
  O5 O 0.17871 0.59408 0.06634 1.00000
  O6 O 0.82129 0.40592 0.06634 1.00000
  O7 O 0.32129 0.09408 0.56634 1.00000
  O8 O 0.67871 0.90592 0.56634 1.00000
  O9 O 0.09363 0.20515 0.83127 1.00000
  O10 O 0.90637 0.79485 0.83127 1.00000
  O11 O 0.40637 0.70515 0.33127 1.00000
  O12 O 0.59363 0.29485 0.33127 1.00000
  O13 O 0.79485 0.09363 0.16873 1.00000
  O14 O 0.20515 0.90637 0.16873 1.00000
  O15 O 0.70515 0.59363 0.66873 1.00000
  O16 O 0.29485 0.40637 0.66873 1.00000
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