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HEAS Data Platform · Materials Science Database

Pm4Ni3S8

Alexandria ALEX

Alex-ID: agm008323045 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pm4Ni3S8
Alex-ID
agm008323045
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
326.59
ų
Cell a
4.6222
Å
Cell b
4.6222
Å
Cell c
15.2866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ni3S8
Pm
4.00 · 26.7%
Ni
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3088
eV/atom
Formation energy
-1.5510
eV/atom
Corrected total energy
-92.6381
eV
Raw total energy
-87.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.9130
Total magnetisation
0.1725
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Ni3S2 Pm2S3

Computed at

2024-07-13 22:44:47.544962

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: agm008323045).

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 agm008323045
data_agm008323045
_cell_length_a     4.62215
_cell_length_b     4.62215
_cell_length_c     15.28663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.58796
_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 0.50000 0.00000 0.33324 1.00000
  Pm2 Pm 0.50000 0.00000 0.85721 1.00000
  Pm3 Pm 0.00000 0.50000 0.14279 1.00000
  Pm4 Pm 0.00000 0.50000 0.66676 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.04346 1.00000
  S2 S 0.50000 0.00000 0.52363 1.00000
  S3 S 0.00000 0.50000 0.47637 1.00000
  S4 S 0.00000 0.50000 0.95654 1.00000
  S5 S 0.50000 0.50000 0.24322 1.00000
  S6 S 0.50000 0.50000 0.75678 1.00000
  S7 S 0.00000 0.00000 0.24139 1.00000
  S8 S 0.00000 0.00000 0.75861 1.00000
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