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KPa2(NiSe3)2

Alexandria ALEX

Alex-ID: agm004575643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KPa2(NiSe3)2
Alex-ID
agm004575643
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.32
ų
Cell a
7.3959
Å
Cell b
7.5314
Å
Cell c
7.7885
Å
α angle
120.72
°
β angle
90.96
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa2(NiSe3)2
K
1.00 · 9.1%
Pa
2.00 · 18.2%
Ni
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.9689
eV/atom
Corrected total energy
-63.2692
eV
Raw total energy
-63.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
8.5270
Total magnetisation
1.0360
μB

Additional Information

Prototype ID

AB2C2D6_247_spg2

Decomposition

Pa6Ni3Se14 Pa2Se5 Ni3Se2 KPaNiSe3

Computed at

2022-06-24 02:50:30.955016

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: agm004575643).

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 agm004575643
data_agm004575643
_cell_length_a     7.39592
_cell_length_b     7.53141
_cell_length_c     7.78851
_cell_angle_alpha  120.72244
_cell_angle_beta   90.96008
_cell_angle_gamma  59.64905
_cell_volume       304.31736
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.83966 0.32597 0.83275 1.00000
  Pa2 Pa 0.16034 0.67403 0.16725 1.00000
  Ni1 Ni 0.16958 0.78695 0.84975 1.00000
  Ni2 Ni 0.83042 0.21305 0.15025 1.00000
  Se1 Se 0.41160 0.79704 0.04301 1.00000
  Se2 Se 0.97331 0.44123 0.19379 1.00000
  Se3 Se 0.21202 0.81448 0.56719 1.00000
  Se4 Se 0.02669 0.55877 0.80621 1.00000
  Se5 Se 0.78798 0.18552 0.43281 1.00000
  Se6 Se 0.58840 0.20296 0.95699 1.00000
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