Navigation

HEAS Data Platform · Materials Science Database

Pr3(BiBr)2

Alexandria ALEX

Alex-ID: agm003304545 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(BiBr)2
Alex-ID
agm003304545
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.11
ų
Cell a
4.6272
Å
Cell b
6.1193
Å
Cell c
9.4954
Å
α angle
100.43
°
β angle
90.00
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(BiBr)2
Pr
3.00 · 42.9%
Bi
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2641
eV/atom
Formation energy
-1.0258
eV/atom
Corrected total energy
-32.6401
eV
Raw total energy
-32.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_244_spg12

Decomposition

Pr2Br5 Pr5Bi3Br PrBi

Computed at

2022-01-23 05:10:35.870503

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: agm003304545).

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 agm003304545
data_agm003304545
_cell_length_a     4.62721
_cell_length_b     6.11934
_cell_length_c     9.49536
_cell_angle_alpha  100.43127
_cell_angle_beta   90.00398
_cell_angle_gamma  112.20981
_cell_volume       244.10947
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.81868 0.63726 0.32531 1.00000
  Pr3 Pr 0.18132 0.36274 0.67469 1.00000
  Bi1 Bi 0.88463 0.76945 0.66276 1.00000
  Bi2 Bi 0.11537 0.23055 0.33724 1.00000
  Br1 Br 0.64311 0.28628 0.90281 1.00000
  Br2 Br 0.35689 0.71372 0.09719 1.00000
Get direct link