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Pr8Ge4Br3

Alexandria ALEX

Alex-ID: agm005698372 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Ge4Br3
Alex-ID
agm005698372
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.97
ų
Cell a
8.6462
Å
Cell b
8.6300
Å
Cell c
8.6300
Å
α angle
90.37
°
β angle
119.99
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ge4Br3
Pr
8.00 · 53.3%
Ge
4.00 · 26.7%
Br
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.9862
eV/atom
Corrected total energy
-76.5533
eV
Raw total energy
-76.5533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Pr4Ge3 Pr3GeBr3 Pr

Computed at

2023-06-29 18:10:27.940088

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: agm005698372).

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 agm005698372
data_agm005698372
_cell_length_a     8.64624
_cell_length_b     8.62999
_cell_length_c     8.62999
_cell_angle_alpha  90.36589
_cell_angle_beta   119.99228
_cell_angle_gamma  119.99228
_cell_volume       453.96979
_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 0.48449 0.23207 0.23207 1.00000
  Pr2 Pr 1.00000 0.75609 0.24391 1.00000
  Pr3 Pr 0.98930 0.24447 0.24447 1.00000
  Pr4 Pr 0.50000 0.76022 0.23978 1.00000
  Pr5 Pr 0.50000 0.23978 0.76022 1.00000
  Pr6 Pr 0.01070 0.75553 0.75553 1.00000
  Pr7 Pr 0.00000 0.24391 0.75609 1.00000
  Pr8 Pr 0.51551 0.76793 0.76793 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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