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PrBr5Cl3

Alexandria ALEX

Alex-ID: agm072233293 · Space group: P1 (#1)

Basic Information

Formula
PrBr5Cl3
Alex-ID
agm072233293
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
415.89
ų
Cell a
4.6897
Å
Cell b
8.5910
Å
Cell c
10.6043
Å
α angle
88.42
°
β angle
93.95
°
γ angle
77.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBr5Cl3
Pr
1.00 · 11.1%
Br
5.00 · 55.6%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3206
eV/atom
Formation energy
-0.8981
eV/atom
Corrected total energy
-24.9928
eV
Raw total energy
-24.9928
eV

Electronic Structure

Indirect band gap
0.5440
eV
Direct band gap
0.5675
eV
DOS at Fermi level
-0.2130
Total magnetisation
0.9881
μB

Additional Information

Prototype ID

AB3C5_1148_spg1

Decomposition

Br PrCl3

Computed at

2024-09-24 01:40:02.491512

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: agm072233293).

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 agm072233293
data_agm072233293
_cell_length_a     4.68968
_cell_length_b     8.59104
_cell_length_c     10.60429
_cell_angle_alpha  88.42458
_cell_angle_beta   93.94821
_cell_angle_gamma  77.60306
_cell_volume       415.89480
_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 0.06429 0.94998 0.95243 1.00000
  Br1 Br 0.45839 0.00411 0.50093 1.00000
  Br2 Br 0.07004 0.26524 0.85902 1.00000
  Br3 Br 0.05135 0.83437 0.20110 1.00000
  Br4 Br 0.61171 0.78321 0.84735 1.00000
  Br5 Br 0.52167 0.11908 0.07669 1.00000
  Cl1 Cl 0.90855 0.02886 0.56537 1.00000
  Cl2 Cl 0.46591 0.49255 0.52940 1.00000
  Cl3 Cl 0.84809 0.52261 0.46770 1.00000
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