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Tb3CeS3

Alexandria ALEX

Alex-ID: agm012424752 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Tb3CeS3
Alex-ID
agm012424752
Elements
3
Sites
28
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
684.17
ų
Cell a
11.1431
Å
Cell b
11.1431
Å
Cell c
5.5100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CeS3
Tb
12.00 · 42.9%
Ce
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-1.9622
eV/atom
Corrected total energy
-183.7944
eV
Raw total energy
-175.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
33.8249
Total magnetisation
4.2336
μB

Additional Information

Prototype ID

AB3C3_5_spg58

Decomposition

Tb2CeS3 Tb

Computed at

2024-07-13 21:12:35.231315

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: agm012424752).

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 agm012424752
data_agm012424752
_cell_length_a     11.14311
_cell_length_b     11.14311
_cell_length_c     5.51002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       684.17293
_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
  Tb1 Tb 0.62019 0.12650 0.00000 1.00000
  Tb2 Tb 0.62650 0.87981 0.50000 1.00000
  Tb3 Tb 0.62807 0.37193 0.50000 1.00000
  Tb4 Tb 0.87193 0.87193 0.00000 1.00000
  Tb5 Tb 0.87350 0.37981 0.00000 1.00000
  Tb6 Tb 0.87981 0.62650 0.50000 1.00000
  Tb7 Tb 0.12019 0.37350 0.50000 1.00000
  Tb8 Tb 0.12650 0.62019 0.00000 1.00000
  Tb9 Tb 0.12807 0.12807 0.00000 1.00000
  Tb10 Tb 0.37193 0.62807 0.50000 1.00000
  Tb11 Tb 0.37350 0.12019 0.50000 1.00000
  Tb12 Tb 0.37981 0.87350 0.00000 1.00000
  Ce1 Ce 0.62175 0.62175 0.00000 1.00000
  Ce2 Ce 0.87825 0.12175 0.50000 1.00000
  Ce3 Ce 0.12175 0.87825 0.50000 1.00000
  Ce4 Ce 0.37825 0.37825 0.00000 1.00000
  S1 S 0.62860 0.37140 0.00000 1.00000
  S2 S 0.62448 0.87640 0.00000 1.00000
  S3 S 0.62360 0.12448 0.50000 1.00000
  S4 S 0.87640 0.62448 0.00000 1.00000
  S5 S 0.87552 0.37640 0.50000 1.00000
  S6 S 0.87140 0.87140 0.50000 1.00000
  S7 S 0.12860 0.12860 0.50000 1.00000
  S8 S 0.12448 0.62360 0.50000 1.00000
  S9 S 0.12360 0.37552 0.00000 1.00000
  S10 S 0.37640 0.87552 0.50000 1.00000
  S11 S 0.37552 0.12360 0.00000 1.00000
  S12 S 0.37140 0.62860 0.00000 1.00000
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