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PrBr

Alexandria ALEX

Alex-ID: agm002201677 · Space group: C2/m (#12)

Basic Information

Formula
PrBr
Alex-ID
agm002201677
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.25
ų
Cell a
4.0423
Å
Cell b
4.0406
Å
Cell c
10.9340
Å
α angle
80.07
°
β angle
79.33
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBr
Pr
2.00 · 50.0%
Br
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-1.1984
eV/atom
Corrected total energy
-17.7074
eV
Raw total energy
-17.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
1.9897
Total magnetisation
1.7011
μB

Additional Information

Prototype ID

AB_247_spg12

Decomposition

PrBr2 Pr

Computed at

2018-06-23 03:13:29

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: agm002201677).

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 agm002201677
data_agm002201677
_cell_length_a     4.04228
_cell_length_b     4.04057
_cell_length_c     10.93405
_cell_angle_alpha  80.07402
_cell_angle_beta   79.32688
_cell_angle_gamma  59.95536
_cell_volume       151.24955
_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 0.21590 0.20589 0.36258 1.00000
  Pr2 Pr 0.78410 0.79411 0.63742 1.00000
  Br1 Br 0.38552 0.40871 0.81957 1.00000
  Br2 Br 0.61448 0.59129 0.18043 1.00000
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