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Pr8Si3Te4Se

Alexandria ALEX

Alex-ID: agm004716643 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Si3Te4Se
Alex-ID
agm004716643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
491.81
ų
Cell a
8.7813
Å
Cell b
8.9399
Å
Cell c
8.7823
Å
α angle
119.42
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Si3Te4Se
Pr
8.00 · 50.0%
Si
3.00 · 18.8%
Te
4.00 · 25.0%
Se
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.2865
eV/atom
Corrected total energy
-91.1823
eV
Raw total energy
-91.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.8581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr6Si2Te3Se PrSi Pr3SiTe2

Computed at

2023-02-05 09:49:27.900807

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: agm004716643).

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 agm004716643
data_agm004716643
_cell_length_a     8.78132
_cell_length_b     8.93995
_cell_length_c     8.78228
_cell_angle_alpha  119.41523
_cell_angle_beta   119.99638
_cell_angle_gamma  90.00000
_cell_volume       491.80529
_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 0.24480 0.72331 0.97851 1.00000
  Pr2 Pr 0.24476 0.72334 0.48952 1.00000
  Pr3 Pr 0.25836 0.27519 0.51673 1.00000
  Pr4 Pr 0.73371 0.72331 0.97851 1.00000
  Pr5 Pr 0.26629 0.27669 0.02149 1.00000
  Pr6 Pr 0.74164 0.72481 0.48327 1.00000
  Pr7 Pr 0.75524 0.27666 0.51048 1.00000
  Pr8 Pr 0.75520 0.27669 0.02149 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 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
  Se1 Se 0.00000 0.50000 0.00000 1.00000
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