Navigation

HEAS Data Platform · Materials Science Database

Pr8Ni3SBr4

Alexandria ALEX

Alex-ID: agm004714944 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Ni3SBr4
Alex-ID
agm004714944
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
448.12
ų
Cell a
8.2506
Å
Cell b
8.9704
Å
Cell c
8.2522
Å
α angle
117.40
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ni3SBr4
Pr
8.00 · 50.0%
Ni
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-1.0280
eV/atom
Corrected total energy
-82.8905
eV
Raw total energy
-82.2270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.0474
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Pr2Ni2Br Pr3NiBr3 Pr2SBr2 Pr

Computed at

2023-02-05 18:16:33.780794

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: agm004714944).

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 agm004714944
data_agm004714944
_cell_length_a     8.25058
_cell_length_b     8.97041
_cell_length_c     8.25220
_cell_angle_alpha  117.39726
_cell_angle_beta   119.99529
_cell_angle_gamma  89.99913
_cell_volume       448.11772
_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 0.23770 0.70496 0.96731 1.00000
  Pr2 Pr 0.23769 0.70495 0.47538 1.00000
  Pr3 Pr 0.26961 0.30891 0.53923 1.00000
  Pr4 Pr 0.72961 0.70496 0.96731 1.00000
  Pr5 Pr 0.27039 0.29504 0.03269 1.00000
  Pr6 Pr 0.73039 0.69109 0.46077 1.00000
  Pr7 Pr 0.76231 0.29505 0.52462 1.00000
  Pr8 Pr 0.76230 0.29504 0.03269 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
Get direct link