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Pr3Ge2Br

Alexandria ALEX

Alex-ID: agm005755053 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3Ge2Br
Alex-ID
agm005755053
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
340.61
ų
Cell a
4.5305
Å
Cell b
8.0107
Å
Cell c
9.7843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ge2Br
Pr
6.00 · 50.0%
Ge
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4040
eV/atom
Formation energy
-0.6673
eV/atom
Corrected total energy
-58.5265
eV
Raw total energy
-58.5265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8633
Total magnetisation
2.0699
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Pr2GeBr2 Pr4Ge3

Computed at

2023-08-18 03:01:32.860299

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: agm005755053).

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 agm005755053
data_agm005755053
_cell_length_a     4.53050
_cell_length_b     8.01071
_cell_length_c     9.78434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.42608
_cell_volume       340.60543
_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 0.62876 0.25753 0.04464 1.00000
  Pr2 Pr 0.13234 0.26468 0.75000 1.00000
  Pr3 Pr 0.62876 0.25753 0.45536 1.00000
  Pr4 Pr 0.86766 0.73532 0.25000 1.00000
  Pr5 Pr 0.37124 0.74247 0.95536 1.00000
  Pr6 Pr 0.37124 0.74247 0.54464 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.48789 0.97578 0.25000 1.00000
  Ge4 Ge 0.51211 0.02422 0.75000 1.00000
  Br1 Br 0.22027 0.44054 0.25000 1.00000
  Br2 Br 0.77973 0.55946 0.75000 1.00000
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