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PrBr4

Alexandria ALEX

Alex-ID: agm002201746 · Space group: C2/m (#12)

Basic Information

Formula
PrBr4
Alex-ID
agm002201746
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.53
ų
Cell a
7.8487
Å
Cell b
11.2941
Å
Cell c
7.8334
Å
α angle
71.11
°
β angle
120.05
°
γ angle
130.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBr4
Pr
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.4735
eV/atom
Corrected total energy
-37.6857
eV
Raw total energy
-37.6857
eV

Electronic Structure

Indirect band gap
2.2046
eV
Direct band gap
2.2217
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_17_spg12

Decomposition

PrBr3 Br

Computed at

2018-10-15 03:00:33

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: agm002201746).

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 agm002201746
data_agm002201746
_cell_length_a     7.84874
_cell_length_b     11.29406
_cell_length_c     7.83340
_cell_angle_alpha  71.11072
_cell_angle_beta   120.05161
_cell_angle_gamma  130.42800
_cell_volume       457.52560
_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 0.16985 0.99999 0.33954 1.00000
  Pr2 Pr 0.83015 0.00001 0.66046 1.00000
  Br1 Br 0.80486 0.42292 0.00010 1.00000
  Br2 Br 0.30962 0.79633 0.41168 1.00000
  Br3 Br 0.69038 0.20367 0.58832 1.00000
  Br4 Br 0.19514 0.57708 0.99990 1.00000
  Br5 Br 0.10200 0.20352 0.41215 1.00000
  Br6 Br 0.27059 0.20449 0.00040 1.00000
  Br7 Br 0.89800 0.79648 0.58785 1.00000
  Br8 Br 0.72941 0.79551 0.99960 1.00000
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