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Pr6Ge3SeS2

Alexandria ALEX

Alex-ID: agm004594445 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Ge3SeS2
Alex-ID
agm004594445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.49
ų
Cell a
4.2677
Å
Cell b
8.5408
Å
Cell c
9.5430
Å
α angle
103.27
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ge3SeS2
Pr
6.00 · 50.0%
Ge
3.00 · 25.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-1.5258
eV/atom
Corrected total energy
-72.6113
eV
Raw total energy
-71.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1203
eV
DOS at Fermi level
3.2902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr2GeSe Pr2GeS

Computed at

2022-06-29 21:47:49.104670

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: agm004594445).

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 agm004594445
data_agm004594445
_cell_length_a     4.26770
_cell_length_b     8.54083
_cell_length_c     9.54299
_cell_angle_alpha  103.27205
_cell_angle_beta   102.92080
_cell_angle_gamma  90.00000
_cell_volume       329.49328
_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 0.33115 0.91515 0.66230 1.00000
  Pr2 Pr 0.66728 0.58250 0.33457 1.00000
  Pr3 Pr 0.66885 0.08485 0.33770 1.00000
  Pr4 Pr 0.00117 0.25580 0.00234 1.00000
  Pr5 Pr 0.99883 0.74420 0.99766 1.00000
  Pr6 Pr 0.33272 0.41750 0.66543 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.83418 0.16807 0.66836 1.00000
  Ge3 Ge 0.16582 0.83193 0.33164 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  S1 S 0.83267 0.66619 0.66534 1.00000
  S2 S 0.16733 0.33381 0.33466 1.00000
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