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Pr8SiGe3Br4

Alexandria ALEX

Alex-ID: agm004710652 · Space group: R-3m (#166)

Basic Information

Formula
Pr8SiGe3Br4
Alex-ID
agm004710652
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
478.82
ų
Cell a
8.6604
Å
Cell b
8.9077
Å
Cell c
8.6603
Å
α angle
119.09
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8SiGe3Br4
Pr
8.00 · 50.0%
Si
1.00 · 6.3%
Ge
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.1434
eV/atom
Corrected total energy
-82.5326
eV
Raw total energy
-82.5326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.6631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr3SiBr3 Pr4Ge3 Pr3GeBr3 Pr

Computed at

2023-02-12 06:02:47.680806

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: agm004710652).

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 agm004710652
data_agm004710652
_cell_length_a     8.66043
_cell_length_b     8.90766
_cell_length_c     8.66034
_cell_angle_alpha  119.08762
_cell_angle_beta   120.00035
_cell_angle_gamma  90.00000
_cell_volume       478.82209
_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 0.23684 0.71315 0.97682 1.00000
  Pr2 Pr 0.23603 0.71291 0.47206 1.00000
  Pr3 Pr 0.26188 0.28629 0.52376 1.00000
  Pr4 Pr 0.73998 0.71315 0.97682 1.00000
  Pr5 Pr 0.26002 0.28685 0.02318 1.00000
  Pr6 Pr 0.73812 0.71371 0.47624 1.00000
  Pr7 Pr 0.76397 0.28709 0.52794 1.00000
  Pr8 Pr 0.76316 0.28685 0.02318 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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