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PrIBr

Alexandria ALEX

Alex-ID: agm077629616 · Space group: C2/m (#12)

Basic Information

Formula
PrIBr
Alex-ID
agm077629616
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.06
ų
Cell a
4.1629
Å
Cell b
4.1634
Å
Cell c
16.8984
Å
α angle
90.59
°
β angle
96.67
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrIBr
Pr
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.5131
eV/atom
Corrected total energy
-25.0925
eV
Raw total energy
-25.0925
eV

Electronic Structure

Indirect band gap
0.1713
eV
Direct band gap
0.4912
eV
DOS at Fermi level
0.1423
Total magnetisation
2.0100
μB

Additional Information

Prototype ID

ABC_611_spg166

Decomposition

PrI2 PrBr2

Computed at

2025-04-13 21:26:24

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: agm077629616).

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 agm077629616
data_agm077629616
_cell_length_a     4.16287
_cell_length_b     4.16339
_cell_length_c     16.89841
_cell_angle_alpha  90.58784
_cell_angle_beta   96.66673
_cell_angle_gamma  120.02616
_cell_volume       251.06068
_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 0.21032 0.05857 0.75924 1.00000
  Pr2 Pr 0.78968 0.94143 0.24076 1.00000
  I1 I 0.79332 0.34445 0.63146 1.00000
  I2 I 0.20668 0.65555 0.36854 1.00000
  Br1 Br 0.95070 0.43322 0.87116 1.00000
  Br2 Br 0.04930 0.56678 0.12884 1.00000
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