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Tb4Pa3S8

Alexandria ALEX

Alex-ID: agm005702129 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pa3S8
Alex-ID
agm005702129
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.55
ų
Cell a
7.8019
Å
Cell b
7.7957
Å
Cell c
7.7957
Å
α angle
90.04
°
β angle
120.06
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pa3S8
Tb
4.00 · 26.7%
Pa
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-2.2106
eV/atom
Corrected total energy
-113.2041
eV
Raw total energy
-107.8964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
12.8522
Total magnetisation
0.4527
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Tb5S6 Tb2S3 PaS

Computed at

2023-06-29 19:08:38.658821

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: agm005702129).

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 agm005702129
data_agm005702129
_cell_length_a     7.80193
_cell_length_b     7.79574
_cell_length_c     7.79574
_cell_angle_alpha  90.03890
_cell_angle_beta   120.06004
_cell_angle_gamma  120.06004
_cell_volume       334.55088
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50645 0.25274 0.25274 1.00000
  S2 S 1.00000 0.74763 0.25237 1.00000
  S3 S 0.00328 0.25496 0.25496 1.00000
  S4 S 0.50000 0.75097 0.24903 1.00000
  S5 S 0.50000 0.24903 0.75097 1.00000
  S6 S 0.99672 0.74504 0.74504 1.00000
  S7 S 0.00000 0.25237 0.74763 1.00000
  S8 S 0.49355 0.74726 0.74726 1.00000
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