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Pr8NiS3Br4

Alexandria ALEX

Alex-ID: agm004714945 · Space group: R-3m (#166)

Basic Information

Formula
Pr8NiS3Br4
Alex-ID
agm004714945
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
439.95
ų
Cell a
8.2735
Å
Cell b
8.8260
Å
Cell c
8.2738
Å
α angle
117.96
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8NiS3Br4
Pr
8.00 · 50.0%
Ni
1.00 · 6.3%
S
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-1.5274
eV/atom
Corrected total energy
-87.5673
eV
Raw total energy
-85.5769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
13.0751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Pr3Ni Pr2SBr2 PrS

Computed at

2022-07-14 08:33:25.136079

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: agm004714945).

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 agm004714945
data_agm004714945
_cell_length_a     8.27347
_cell_length_b     8.82604
_cell_length_c     8.27384
_cell_angle_alpha  117.95517
_cell_angle_beta   119.99884
_cell_angle_gamma  89.99999
_cell_volume       439.95305
_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 0.23066 0.70274 0.97206 1.00000
  Pr2 Pr 0.23069 0.70275 0.46137 1.00000
  Pr3 Pr 0.26640 0.29927 0.53281 1.00000
  Pr4 Pr 0.74140 0.70274 0.97206 1.00000
  Pr5 Pr 0.25860 0.29726 0.02794 1.00000
  Pr6 Pr 0.73360 0.70073 0.46719 1.00000
  Pr7 Pr 0.76931 0.29725 0.53863 1.00000
  Pr8 Pr 0.76934 0.29726 0.02794 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 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
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