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Pr6GeS2Br3

Alexandria ALEX

Alex-ID: agm004593979 · Space group: C2/m (#12)

Basic Information

Formula
Pr6GeS2Br3
Alex-ID
agm004593979
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.70
ų
Cell a
4.2394
Å
Cell b
8.7503
Å
Cell c
9.8137
Å
α angle
108.24
°
β angle
102.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6GeS2Br3
Pr
6.00 · 50.0%
Ge
1.00 · 8.3%
S
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-1.5781
eV/atom
Corrected total energy
-65.5314
eV
Raw total energy
-64.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_205_spg12

Decomposition

Pr2SBr2 Pr4GeS3 Pr3GeBr3 Pr

Computed at

2022-06-29 21:53:56.107589

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: agm004593979).

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 agm004593979
data_agm004593979
_cell_length_a     4.23935
_cell_length_b     8.75029
_cell_length_c     9.81368
_cell_angle_alpha  108.23661
_cell_angle_beta   102.47373
_cell_angle_gamma  90.00000
_cell_volume       336.69909
_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 0.33973 0.88188 0.67945 1.00000
  Pr2 Pr 0.67622 0.55377 0.35245 1.00000
  Pr3 Pr 0.66027 0.11812 0.32055 1.00000
  Pr4 Pr 0.01399 0.23553 0.02797 1.00000
  Pr5 Pr 0.98601 0.76447 0.97203 1.00000
  Pr6 Pr 0.32378 0.44623 0.64755 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  S1 S 0.83066 0.66295 0.66133 1.00000
  S2 S 0.16934 0.33705 0.33867 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83659 0.16580 0.67318 1.00000
  Br3 Br 0.16341 0.83420 0.32682 1.00000
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