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Pr3Br

Alexandria ALEX

Alex-ID: agm005489823 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pr3Br
Alex-ID
agm005489823
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
251.47
ų
Cell a
7.0454
Å
Cell b
7.0454
Å
Cell c
5.8499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Br
Pr
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5066
eV/atom
Formation energy
-0.1326
eV/atom
Corrected total energy
-33.1103
eV
Raw total energy
-33.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
10.1244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

PrBr2 Pr

Computed at

2023-03-18 09:15:34.987223

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: agm005489823).

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 agm005489823
data_agm005489823
_cell_length_a     7.04538
_cell_length_b     7.04538
_cell_length_c     5.84986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.46955
_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 0.16705 0.33409 0.25000 1.00000
  Pr2 Pr 0.66591 0.83295 0.25000 1.00000
  Pr3 Pr 0.16705 0.83295 0.25000 1.00000
  Pr4 Pr 0.83295 0.66591 0.75000 1.00000
  Pr5 Pr 0.33409 0.16705 0.75000 1.00000
  Pr6 Pr 0.83295 0.16705 0.75000 1.00000
  Br1 Br 0.33333 0.66667 0.75000 1.00000
  Br2 Br 0.66667 0.33333 0.25000 1.00000
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