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Tb3Ce(PrS2)4

Alexandria ALEX

Alex-ID: agm077865637 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3Ce(PrS2)4
Alex-ID
agm077865637
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
369.83
ų
Cell a
8.0777
Å
Cell b
8.0777
Å
Cell c
8.0777
Å
α angle
59.66
°
β angle
59.66
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(PrS2)4
Tb
3.00 · 18.8%
Ce
1.00 · 6.3%
Pr
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-2.3538
eV/atom
Corrected total energy
-109.6466
eV
Raw total energy
-104.3390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3371
Total magnetisation
0.2633
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Tb4CeS5 TbCe2PrS4 TbPr4S5

Computed at

2025-03-07 20:01:05

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: agm077865637).

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 agm077865637
data_agm077865637
_cell_length_a     8.07775
_cell_length_b     8.07775
_cell_length_c     8.07775
_cell_angle_alpha  59.66090
_cell_angle_beta   59.66090
_cell_angle_gamma  59.66090
_cell_volume       369.82528
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25293 0.73612 0.25293 1.00000
  S2 S 0.74707 0.26388 0.74707 1.00000
  S3 S 0.73612 0.25293 0.25293 1.00000
  S4 S 0.26388 0.74707 0.74707 1.00000
  S5 S 0.25293 0.25293 0.73612 1.00000
  S6 S 0.74707 0.74707 0.26388 1.00000
  S7 S 0.25550 0.25550 0.25550 1.00000
  S8 S 0.74450 0.74450 0.74450 1.00000
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