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Pr4SiTe2S

Alexandria ALEX

Alex-ID: agm004814830 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr4SiTe2S
Alex-ID
agm004814830
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.02
ų
Cell a
4.3303
Å
Cell b
7.4518
Å
Cell c
7.7945
Å
α angle
108.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SiTe2S
Pr
4.00 · 50.0%
Si
1.00 · 12.5%
Te
2.00 · 25.0%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.5393
eV/atom
Corrected total energy
-47.2840
eV
Raw total energy
-46.6205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
3.5458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr3SiTe2 Pr4SiS3 Pr2TeS

Computed at

2022-07-20 21:02:59.115920

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: agm004814830).

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 agm004814830
data_agm004814830
_cell_length_a     4.33030
_cell_length_b     7.45178
_cell_length_c     7.79453
_cell_angle_alpha  108.85903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.01529
_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 0.50000 0.24094 0.21571 1.00000
  Pr2 Pr 0.50000 0.75906 0.78429 1.00000
  Pr3 Pr 0.00000 0.26094 0.78042 1.00000
  Pr4 Pr 0.00000 0.73906 0.21958 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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