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La3TbS4

Alexandria ALEX

Alex-ID: agm006017692 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
La3TbS4
Alex-ID
agm006017692
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
389.92
ų
Cell a
7.1067
Å
Cell b
7.1323
Å
Cell c
8.1570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TbS4
S
8.00 · 50.0%
Tb
2.00 · 12.5%
La
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-2.4574
eV/atom
Corrected total energy
-111.1680
eV
Raw total energy
-105.8604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.6341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

La3TbS4

Computed at

2023-10-06 14:15:35.458377

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: agm006017692).

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 agm006017692
data_agm006017692
_cell_length_a     7.10673
_cell_length_b     7.13230
_cell_length_c     8.15698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.42576
_cell_volume       389.91922
_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
  S1 S 0.99303 0.24316 0.63188 1.00000
  S2 S 0.50009 0.23728 0.88166 1.00000
  S3 S 0.49303 0.24316 0.36812 1.00000
  S4 S 0.00009 0.23728 0.11834 1.00000
  S5 S 0.99991 0.76272 0.88166 1.00000
  S6 S 0.50697 0.75684 0.63188 1.00000
  S7 S 0.49991 0.76272 0.11834 1.00000
  S8 S 0.00697 0.75684 0.36812 1.00000
  Tb1 Tb 0.75000 0.00000 0.87483 1.00000
  Tb2 Tb 0.25000 0.00000 0.12517 1.00000
  La1 La 0.75000 0.00000 0.37478 1.00000
  La2 La 0.25000 0.00000 0.62522 1.00000
  La3 La 0.75000 0.50000 0.62446 1.00000
  La4 La 0.75000 0.50000 0.12531 1.00000
  La5 La 0.25000 0.50000 0.37554 1.00000
  La6 La 0.25000 0.50000 0.87469 1.00000
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