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Pr8Te4PS3

Alexandria ALEX

Alex-ID: agm004726432 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Te4PS3
Alex-ID
agm004726432
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
460.89
ų
Cell a
8.5467
Å
Cell b
8.7994
Å
Cell c
8.5467
Å
α angle
119.06
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Te4PS3
Pr
8.00 · 50.0%
Te
4.00 · 25.0%
P
1.00 · 6.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.8306
eV/atom
Corrected total energy
-97.9201
eV
Raw total energy
-95.9297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr2TeS Pr6Te3P2S

Computed at

2022-07-10 08:38:19.247339

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: agm004726432).

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 agm004726432
data_agm004726432
_cell_length_a     8.54672
_cell_length_b     8.79941
_cell_length_c     8.54673
_cell_angle_alpha  119.05529
_cell_angle_beta   120.00001
_cell_angle_gamma  89.99999
_cell_volume       460.88644
_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
  Pr1 Pr 0.23502 0.70898 0.97398 1.00000
  Pr2 Pr 0.23501 0.70894 0.47002 1.00000
  Pr3 Pr 0.26394 0.29181 0.52787 1.00000
  Pr4 Pr 0.73896 0.70898 0.97398 1.00000
  Pr5 Pr 0.26104 0.29102 0.02602 1.00000
  Pr6 Pr 0.73606 0.70819 0.47213 1.00000
  Pr7 Pr 0.76499 0.29106 0.52998 1.00000
  Pr8 Pr 0.76498 0.29102 0.02602 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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