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KPa2NiS4

Alexandria ALEX

Alex-ID: agm004779072 · Space group: Cmcm (#63)

Basic Information

Formula
KPa2NiS4
Alex-ID
agm004779072
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
355.60
ų
Cell a
3.9100
Å
Cell b
7.0363
Å
Cell c
13.4550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa2NiS4
K
2.00 · 12.5%
Pa
4.00 · 25.0%
Ni
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-1.7299
eV/atom
Corrected total energy
-112.4652
eV
Raw total energy
-107.1575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
17.8006
Total magnetisation
3.7465
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Pa2S3 KPa2S3 KPaNiS3 PaNi5

Computed at

2023-01-30 21:01:21.612971

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: agm004779072).

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 agm004779072
data_agm004779072
_cell_length_a     3.91002
_cell_length_b     7.03635
_cell_length_c     13.45501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.13158
_cell_volume       355.60234
_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 0.10403 0.20806 0.75000 1.00000
  K2 K 0.89597 0.79194 0.25000 1.00000
  Pa1 Pa 0.36860 0.73720 0.55957 1.00000
  Pa2 Pa 0.63140 0.26280 0.05957 1.00000
  Pa3 Pa 0.63140 0.26280 0.44043 1.00000
  Pa4 Pa 0.36860 0.73720 0.94043 1.00000
  Ni1 Ni 0.83275 0.66551 0.75000 1.00000
  Ni2 Ni 0.16725 0.33449 0.25000 1.00000
  S1 S 0.26430 0.52860 0.11489 1.00000
  S2 S 0.73570 0.47140 0.61489 1.00000
  S3 S 0.73570 0.47140 0.88511 1.00000
  S4 S 0.26430 0.52860 0.38511 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.42518 0.85036 0.75000 1.00000
  S8 S 0.57482 0.14964 0.25000 1.00000
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