Navigation

HEAS Data Platform · Materials Science Database

Pr4Ni2Br5

Alexandria ALEX

Alex-ID: agm005684455 · Space group: Immm (#71)

Basic Information

Formula
Pr4Ni2Br5
Alex-ID
agm005684455
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
324.32
ų
Cell a
3.9819
Å
Cell b
8.6822
Å
Cell c
10.5267
Å
α angle
114.35
°
β angle
100.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ni2Br5
Pr
4.00 · 36.4%
Ni
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-1.1204
eV/atom
Corrected total energy
-51.3922
eV
Raw total energy
-51.3922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.8061
Total magnetisation
0.8826
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Pr2Ni2Br Pr2Br5 Pr6NiBr10

Computed at

2023-06-22 07:08:14.275571

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: agm005684455).

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 agm005684455
data_agm005684455
_cell_length_a     3.98193
_cell_length_b     8.68219
_cell_length_c     10.52672
_cell_angle_alpha  114.35485
_cell_angle_beta   100.90251
_cell_angle_gamma  90.00000
_cell_volume       324.31822
_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 0.69298 0.69298 0.38597 1.00000
  Pr2 Pr 0.00000 0.28534 0.00000 1.00000
  Pr3 Pr 0.30702 0.30702 0.61403 1.00000
  Pr4 Pr 1.00000 0.71466 1.00000 1.00000
  Ni1 Ni 0.55859 0.55859 0.11718 1.00000
  Ni2 Ni 0.44141 0.44141 0.88282 1.00000
  Br1 Br 0.16805 0.39272 0.33610 1.00000
  Br2 Br 0.83195 0.60728 0.66390 1.00000
  Br3 Br 0.16805 0.94338 0.33610 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.83195 0.05662 0.66390 1.00000
Get direct link