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TbPS4Cl

Alexandria ALEX

Alex-ID: agm005048331 · Space group: C2/m (#12)

Basic Information

Formula
TbPS4Cl
Alex-ID
agm005048331
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.62
ų
Cell a
6.8554
Å
Cell b
6.8554
Å
Cell c
8.8944
Å
α angle
84.26
°
β angle
84.26
°
γ angle
79.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPS4Cl
Tb
2.00 · 14.3%
P
2.00 · 14.3%
S
8.00 · 57.1%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2274
eV/atom
Formation energy
-1.2920
eV/atom
Corrected total energy
-73.7002
eV
Raw total energy
-68.3925
eV

Electronic Structure

Indirect band gap
0.0637
eV
Direct band gap
0.0637
eV
DOS at Fermi level
3.6970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_728_spg12

Decomposition

TbPS4 TbCl3 TbS18 P2S7

Computed at

2022-07-16 12:00:00.770927

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: agm005048331).

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 agm005048331
data_agm005048331
_cell_length_a     6.85545
_cell_length_b     6.85545
_cell_length_c     8.89445
_cell_angle_alpha  84.26463
_cell_angle_beta   84.26463
_cell_angle_gamma  79.57714
_cell_volume       407.62443
_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 0.19096 0.19096 0.93945 1.00000
  Tb2 Tb 0.80904 0.80904 0.06055 1.00000
  P1 P 0.60940 0.60940 0.75805 1.00000
  P2 P 0.39060 0.39060 0.24195 1.00000
  S1 S 0.30610 0.30610 0.45632 1.00000
  S2 S 0.69390 0.69390 0.54368 1.00000
  S3 S 0.15315 0.50889 0.11155 1.00000
  S4 S 0.57676 0.57676 0.27718 1.00000
  S5 S 0.49111 0.84685 0.88845 1.00000
  S6 S 0.50889 0.15315 0.11155 1.00000
  S7 S 0.42324 0.42324 0.72282 1.00000
  S8 S 0.84685 0.49111 0.88845 1.00000
  Cl1 Cl 0.02055 0.02055 0.19175 1.00000
  Cl2 Cl 0.97945 0.97945 0.80825 1.00000
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