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KPa(NiSe2)2

Alexandria ALEX

Alex-ID: agm004787828 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
KPa(NiSe2)2
Alex-ID
agm004787828
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
174.45
ų
Cell a
6.4551
Å
Cell b
6.1333
Å
Cell c
6.1333
Å
α angle
68.97
°
β angle
58.25
°
γ angle
58.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa(NiSe2)2
K
1.00 · 12.5%
Pa
1.00 · 12.5%
Ni
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3684
eV/atom
Formation energy
-0.6118
eV/atom
Corrected total energy
-41.0252
eV
Raw total energy
-41.0252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
6.0292
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Ni3Se4 Ni3Se2 KPaNiSe3

Computed at

2022-07-16 16:44:57.024541

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: agm004787828).

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 agm004787828
data_agm004787828
_cell_length_a     6.45507
_cell_length_b     6.13334
_cell_length_c     6.13334
_cell_angle_alpha  68.96706
_cell_angle_beta   58.24906
_cell_angle_gamma  58.24906
_cell_volume       174.45143
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.16571 0.33429 0.33429 1.00000
  Ni2 Ni 0.83429 0.66571 0.66571 1.00000
  Se1 Se 0.49155 0.04153 0.51181 1.00000
  Se2 Se 0.04489 0.95847 0.48819 1.00000
  Se3 Se 0.95511 0.51181 0.04153 1.00000
  Se4 Se 0.50846 0.48819 0.95847 1.00000
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