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Pm8NiSe4S3

Alexandria ALEX

Alex-ID: agm004720134 · Space group: R-3m (#166)

Basic Information

Formula
Pm8NiSe4S3
Alex-ID
agm004720134
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.23
ų
Cell a
8.2125
Å
Cell b
8.3044
Å
Cell c
8.2127
Å
α angle
119.63
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8NiSe4S3
Pm
8.00 · 50.0%
Ni
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.8566
eV/atom
Corrected total energy
-99.8398
eV
Raw total energy
-97.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.9700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm2SeS PmNi Pm6NiSe5

Computed at

2023-02-05 12:13:55.986106

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: agm004720134).

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 agm004720134
data_agm004720134
_cell_length_a     8.21248
_cell_length_b     8.30445
_cell_length_c     8.21267
_cell_angle_alpha  119.63417
_cell_angle_beta   119.99923
_cell_angle_gamma  90.00000
_cell_volume       398.23486
_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 0.23975 0.73069 0.99095 1.00000
  Pm2 Pm 0.23978 0.73072 0.47956 1.00000
  Pm3 Pm 0.25611 0.26836 0.51222 1.00000
  Pm4 Pm 0.75120 0.73069 0.99095 1.00000
  Pm5 Pm 0.24880 0.26931 0.00905 1.00000
  Pm6 Pm 0.74389 0.73164 0.48778 1.00000
  Pm7 Pm 0.76022 0.26928 0.52044 1.00000
  Pm8 Pm 0.76025 0.26931 0.00905 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 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
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