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Pm8Ni3SBr4

Alexandria ALEX

Alex-ID: agm004714947 · Space group: R-3m (#166)

Basic Information

Formula
Pm8Ni3SBr4
Alex-ID
agm004714947
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
429.99
ų
Cell a
8.1380
Å
Cell b
8.8487
Å
Cell c
8.1381
Å
α angle
117.39
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ni3SBr4
Pm
8.00 · 50.0%
Ni
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-1.0351
eV/atom
Corrected total energy
-82.7369
eV
Raw total energy
-82.0734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Pm3Ni Pm3NiBr3 Pm2SBr2 PmNi

Computed at

2023-02-05 19:04:23.009685

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: agm004714947).

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 agm004714947
data_agm004714947
_cell_length_a     8.13798
_cell_length_b     8.84868
_cell_length_c     8.13811
_cell_angle_alpha  117.38938
_cell_angle_beta   119.99947
_cell_angle_gamma  90.00000
_cell_volume       429.99365
_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
  Pm1 Pm 0.23769 0.70206 0.96445 1.00000
  Pm2 Pm 0.23768 0.70205 0.47536 1.00000
  Pm3 Pm 0.26992 0.30986 0.53984 1.00000
  Pm4 Pm 0.72676 0.70206 0.96445 1.00000
  Pm5 Pm 0.27324 0.29794 0.03555 1.00000
  Pm6 Pm 0.73008 0.69014 0.46016 1.00000
  Pm7 Pm 0.76232 0.29795 0.52464 1.00000
  Pm8 Pm 0.76231 0.29794 0.03555 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
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