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Pr2CuBr2

Alexandria ALEX

Alex-ID: agm005922158 · Space group: R-3m (#166)

Basic Information

Formula
Pr2CuBr2
Alex-ID
agm005922158
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.41
ų
Cell a
4.1494
Å
Cell b
4.1494
Å
Cell c
11.4805
Å
α angle
79.59
°
β angle
79.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CuBr2
Pr
2.00 · 40.0%
Cu
1.00 · 20.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-1.0006
eV/atom
Corrected total energy
-22.0764
eV
Raw total energy
-22.0764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7682
Total magnetisation
0.7263
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

PrCu PrBr2

Computed at

2023-08-03 15:37:54.799634

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: agm005922158).

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 agm005922158
data_agm005922158
_cell_length_a     4.14939
_cell_length_b     4.14939
_cell_length_c     11.48051
_cell_angle_alpha  79.58861
_cell_angle_beta   79.58861
_cell_angle_gamma  60.00000
_cell_volume       167.41459
_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 0.61426 0.61426 0.15723 1.00000
  Pr2 Pr 0.38574 0.38574 0.84277 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.22388 0.22388 0.32835 1.00000
  Br2 Br 0.77612 0.77612 0.67165 1.00000
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