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PrGeS3

Alexandria ALEX

Alex-ID: agm003720344 · Space group: P2_1/c (#14)

Basic Information

Formula
PrGeS3
Alex-ID
agm003720344
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
476.75
ų
Cell a
6.7949
Å
Cell b
7.5906
Å
Cell c
9.2561
Å
α angle
90.00
°
β angle
93.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGeS3
Pr
4.00 · 20.0%
Ge
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.5596
eV/atom
Corrected total energy
-118.3261
eV
Raw total energy
-110.3646
eV

Electronic Structure

Indirect band gap
1.8837
eV
Direct band gap
2.0416
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6030_spg14

Decomposition

GeS Pr6Ge3S14 GeS2

Computed at

2022-04-18 00:49:06.644744

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: agm003720344).

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 agm003720344
data_agm003720344
_cell_length_a     6.79493
_cell_length_b     7.59060
_cell_length_c     9.25611
_cell_angle_alpha  90.00000
_cell_angle_beta   93.00335
_cell_angle_gamma  90.00000
_cell_volume       476.75219
_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 0.96091 0.62650 0.24732 1.00000
  Pr2 Pr 0.53909 0.12650 0.25268 1.00000
  Pr3 Pr 0.03909 0.37350 0.75268 1.00000
  Pr4 Pr 0.46091 0.87350 0.74732 1.00000
  Ge1 Ge 0.41867 0.60427 0.07207 1.00000
  Ge2 Ge 0.08133 0.10427 0.42793 1.00000
  Ge3 Ge 0.58133 0.39573 0.92793 1.00000
  Ge4 Ge 0.91867 0.89573 0.57207 1.00000
  S1 S 0.14114 0.67686 0.57064 1.00000
  S2 S 0.35886 0.17686 0.92936 1.00000
  S3 S 0.85886 0.32314 0.42936 1.00000
  S4 S 0.64114 0.82314 0.07064 1.00000
  S5 S 0.85258 0.02290 0.77891 1.00000
  S6 S 0.64742 0.52290 0.72109 1.00000
  S7 S 0.14742 0.97710 0.22109 1.00000
  S8 S 0.35258 0.47710 0.27891 1.00000
  S9 S 0.65115 0.81144 0.44045 1.00000
  S10 S 0.84885 0.31144 0.05955 1.00000
  S11 S 0.34885 0.18856 0.55955 1.00000
  S12 S 0.15115 0.68856 0.94045 1.00000
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