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KNp(H3Pt)2

Alexandria ALEX

Alex-ID: agm004945982 · Space group: C2/c (#15)

Basic Information

Formula
KNp(H3Pt)2
Alex-ID
agm004945982
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
256.45
ų
Cell a
6.4287
Å
Cell b
6.4287
Å
Cell c
7.2352
Å
α angle
106.79
°
β angle
106.79
°
γ angle
103.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp(H3Pt)2
K
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.2991
eV/atom
Corrected total energy
-97.2958
eV
Raw total energy
-97.2958
eV

Electronic Structure

Indirect band gap
0.0637
eV
Direct band gap
0.0637
eV
DOS at Fermi level
11.5800
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_882_spg15

Decomposition

K2H8Pt Np(HPt)3 NpH3 NpPt3

Computed at

2022-07-23 13:00:29.541320

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: agm004945982).

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 agm004945982
data_agm004945982
_cell_length_a     6.42871
_cell_length_b     6.42871
_cell_length_c     7.23517
_cell_angle_alpha  106.78919
_cell_angle_beta   106.78919
_cell_angle_gamma  103.88137
_cell_volume       256.44801
_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 0.17434 0.82566 0.25000 1.00000
  K2 K 0.82566 0.17434 0.75000 1.00000
  Np1 Np 0.60234 0.39766 0.25000 1.00000
  Np2 Np 0.39766 0.60234 0.75000 1.00000
  H1 H 0.91627 0.39857 0.13684 1.00000
  H2 H 0.60143 0.08373 0.36316 1.00000
  H3 H 0.08373 0.60143 0.86316 1.00000
  H4 H 0.39857 0.91627 0.63684 1.00000
  H5 H 0.21103 0.18792 0.98694 1.00000
  H6 H 0.81208 0.78897 0.51306 1.00000
  H7 H 0.78897 0.81208 0.01306 1.00000
  H8 H 0.18792 0.21103 0.48694 1.00000
  H9 H 0.32800 0.52177 0.38398 1.00000
  H10 H 0.47823 0.67200 0.11602 1.00000
  H11 H 0.67200 0.47823 0.61602 1.00000
  H12 H 0.52177 0.32800 0.88398 1.00000
  Pt1 Pt 0.31234 0.06413 0.81341 1.00000
  Pt2 Pt 0.93587 0.68766 0.68659 1.00000
  Pt3 Pt 0.68766 0.93587 0.18659 1.00000
  Pt4 Pt 0.06413 0.31234 0.31341 1.00000
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