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Ni3PtSe6

Alexandria ALEX

Alex-ID: agm005961745 · Space group: P-1 (#2)

Basic Information

Formula
Ni3PtSe6
Alex-ID
agm005961745
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.81
ų
Cell a
10.5384
Å
Cell b
11.0504
Å
Cell c
6.5564
Å
α angle
150.59
°
β angle
146.09
°
γ angle
34.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3PtSe6
Ni
3.00 · 30.0%
Pt
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-45.8539
eV
Raw total energy
-45.8539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
5.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1399_spg2

Decomposition

Ni3Se4 PtSe2

Computed at

2023-10-12 05:29:52

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: agm005961745).

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 agm005961745
data_agm005961745
_cell_length_a     10.53843
_cell_length_b     11.05044
_cell_length_c     6.55636
_cell_angle_alpha  150.58897
_cell_angle_beta   146.08773
_cell_angle_gamma  34.63853
_cell_volume       194.81078
_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
  Ni1 Ni 0.50000 0.50001 0.50000 1.00000
  Ni2 Ni 0.66929 0.77911 0.33644 1.00000
  Ni3 Ni 0.33071 0.22090 0.66355 1.00000
  Pt1 Pt 0.99999 0.00001 1.00000 1.00000
  Se1 Se 0.75451 0.05231 0.08125 1.00000
  Se2 Se 0.67022 0.40523 0.96361 1.00000
  Se3 Se 0.80040 0.70273 0.07328 1.00000
  Se4 Se 0.32977 0.59478 0.03639 1.00000
  Se5 Se 0.19959 0.29727 0.92670 1.00000
  Se6 Se 0.24548 0.94770 0.91874 1.00000
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