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Pm6NiSe3S2

Alexandria ALEX

Alex-ID: agm041240171 · Space group: C2/m (#12)

Basic Information

Formula
Pm6NiSe3S2
Alex-ID
agm041240171
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.79
ų
Cell a
7.1252
Å
Cell b
7.1252
Å
Cell c
7.1981
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6NiSe3S2
Pm
6.00 · 50.0%
Ni
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.7723
eV/atom
Corrected total energy
-74.2820
eV
Raw total energy
-72.9551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
4.4449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pm2SeS PmNi Pm6NiSe5

Computed at

2025-01-21 23:57:49

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: agm041240171).

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 agm041240171
data_agm041240171
_cell_length_a     7.12522
_cell_length_b     7.12522
_cell_length_c     7.19814
_cell_angle_alpha  80.41376
_cell_angle_beta   99.58624
_cell_angle_gamma  60.10658
_cell_volume       298.79074
_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 0.40331 0.92380 0.73237 1.00000
  Pm2 Pm 0.24946 0.75054 0.26492 1.00000
  Pm3 Pm 0.59669 0.07620 0.26763 1.00000
  Pm4 Pm 0.07620 0.59669 0.73237 1.00000
  Pm5 Pm 0.75054 0.24946 0.73508 1.00000
  Pm6 Pm 0.92380 0.40331 0.26763 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.17117 0.17117 0.00000 1.00000
  Se2 Se 0.82883 0.82883 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33432 0.33432 0.50000 1.00000
  S2 S 0.66568 0.66568 0.50000 1.00000
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