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Pr8Ge3S4

Alexandria ALEX

Alex-ID: agm005698458 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Ge3S4
Alex-ID
agm005698458
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.40
ų
Cell a
8.3753
Å
Cell b
8.4021
Å
Cell c
8.4021
Å
α angle
89.95
°
β angle
119.99
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ge3S4
Pr
8.00 · 53.3%
Ge
3.00 · 20.0%
S
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-1.5961
eV/atom
Corrected total energy
-92.5749
eV
Raw total energy
-89.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
7.4803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Pr4GeS3 Pr4Ge3 Pr

Computed at

2023-06-29 19:02:38.020077

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: agm005698458).

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 agm005698458
data_agm005698458
_cell_length_a     8.37530
_cell_length_b     8.40213
_cell_length_c     8.40213
_cell_angle_alpha  89.95070
_cell_angle_beta   119.98924
_cell_angle_gamma  119.98925
_cell_volume       418.40033
_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 0.49835 0.24735 0.24735 1.00000
  Pr2 Pr 1.00000 0.75272 0.24728 1.00000
  Pr3 Pr 0.00156 0.24726 0.24726 1.00000
  Pr4 Pr 0.50000 0.75117 0.24883 1.00000
  Pr5 Pr 0.50000 0.24883 0.75117 1.00000
  Pr6 Pr 0.99844 0.75274 0.75274 1.00000
  Pr7 Pr 0.00000 0.24728 0.75272 1.00000
  Pr8 Pr 0.50165 0.75265 0.75265 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
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