Navigation

HEAS Data Platform · Materials Science Database

PrFeBr

Alexandria ALEX

Alex-ID: agm005662329 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrFeBr
Alex-ID
agm005662329
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.27
ų
Cell a
4.0139
Å
Cell b
4.0139
Å
Cell c
12.0691
Å
α angle
80.43
°
β angle
80.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrFeBr
Pr
2.00 · 33.3%
Fe
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.8467
eV/atom
Corrected total energy
-34.9191
eV
Raw total energy
-34.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
2.4782
Total magnetisation
2.3082
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Pr12Fe2Br17 Pr2Fe2Br Fe

Computed at

2023-06-17 07:28:44.259903

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: agm005662329).

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 agm005662329
data_agm005662329
_cell_length_a     4.01391
_cell_length_b     4.01391
_cell_length_c     12.06906
_cell_angle_alpha  80.42791
_cell_angle_beta   80.42791
_cell_angle_gamma  60.00001
_cell_volume       165.26510
_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 0.44191 0.44191 0.67426 1.00000
  Pr2 Pr 0.55809 0.55809 0.32574 1.00000
  Fe1 Fe 0.16548 0.16548 0.50355 1.00000
  Fe2 Fe 0.83452 0.83452 0.49645 1.00000
  Br1 Br 0.71910 0.71910 0.84270 1.00000
  Br2 Br 0.28090 0.28090 0.15730 1.00000
Get direct link