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Pr8Ge2(SeS)3

Alexandria ALEX

Alex-ID: agm088553375 · Space group: Cm (#8)

Basic Information

Formula
Pr8Ge2(SeS)3
Alex-ID
agm088553375
Elements
4
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
428.63
ų
Cell a
8.4743
Å
Cell b
8.4743
Å
Cell c
7.3212
Å
α angle
73.36
°
β angle
106.64
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ge2(SeS)3
Pr
8.00 · 50.0%
Ge
2.00 · 12.5%
Se
3.00 · 18.8%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-1.8313
eV/atom
Corrected total energy
-99.6607
eV
Raw total energy
-97.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
7.0260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_40_spg8

Decomposition

Pr4GeSe3 Pr4GeS3

Computed at

2025-03-24 10:53:05

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: agm088553375).

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 agm088553375
data_agm088553375
_cell_length_a     8.47434
_cell_length_b     8.47434
_cell_length_c     7.32118
_cell_angle_alpha  73.36216
_cell_angle_beta   106.63784
_cell_angle_gamma  120.26763
_cell_volume       428.62872
_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 0.12899 0.87101 0.75935 1.00000
  Pr2 Pr 0.87009 0.12991 0.24092 1.00000
  Pr3 Pr 0.11648 0.37381 0.74980 1.00000
  Pr4 Pr 0.87977 0.62301 0.25007 1.00000
  Pr5 Pr 0.63390 0.36610 0.75581 1.00000
  Pr6 Pr 0.36822 0.63178 0.24338 1.00000
  Pr7 Pr 0.37699 0.12023 0.25007 1.00000
  Pr8 Pr 0.62619 0.88352 0.74980 1.00000
  Ge1 Ge 0.25083 0.74917 0.50195 1.00000
  Ge2 Ge 0.99946 0.00054 0.00268 1.00000
  Se1 Se 0.25244 0.25221 0.50011 1.00000
  Se2 Se 0.50057 0.49943 0.99496 1.00000
  Se3 Se 0.74779 0.74756 0.50011 1.00000
  S1 S 0.50124 0.00102 0.00050 1.00000
  S2 S 0.74960 0.25040 0.49959 1.00000
  S3 S 0.99898 0.49876 0.00050 1.00000
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