Navigation

HEAS Data Platform · Materials Science Database

KNp(CuH3)2

Alexandria ALEX

Alex-ID: agm007707149 · Space group: C2/c (#15)

Basic Information

Formula
KNp(CuH3)2
Alex-ID
agm007707149
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
219.36
ų
Cell a
6.3521
Å
Cell b
6.3521
Å
Cell c
6.0235
Å
α angle
80.12
°
β angle
80.12
°
γ angle
109.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp(CuH3)2
K
2.00 · 10.0%
Np
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.0737
eV/atom
Corrected total energy
-85.0762
eV
Raw total energy
-85.0762
eV

Electronic Structure

Indirect band gap
0.0496
eV
Direct band gap
0.1142
eV
DOS at Fermi level
10.2230
Total magnetisation
7.9933
μB

Additional Information

Prototype ID

ABC2D6_498_spg15

Decomposition

KH7 KCuH2 NpH3 Cu

Computed at

2024-02-09 10:15:39

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: agm007707149).

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 agm007707149
data_agm007707149
_cell_length_a     6.35210
_cell_length_b     6.35210
_cell_length_c     6.02353
_cell_angle_alpha  80.11867
_cell_angle_beta   80.11867
_cell_angle_gamma  109.11430
_cell_volume       219.35876
_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 0.51896 0.48104 0.25000 1.00000
  K2 K 0.48104 0.51896 0.75000 1.00000
  Np1 Np 0.14589 0.85411 0.25000 1.00000
  Np2 Np 0.85411 0.14589 0.75000 1.00000
  Cu1 Cu 0.98224 0.64644 0.84268 1.00000
  Cu2 Cu 0.35356 0.01776 0.65732 1.00000
  Cu3 Cu 0.01776 0.35356 0.15732 1.00000
  Cu4 Cu 0.64644 0.98224 0.34268 1.00000
  H1 H 0.56455 0.92414 0.11267 1.00000
  H2 H 0.07586 0.43545 0.38733 1.00000
  H3 H 0.43545 0.07586 0.88733 1.00000
  H4 H 0.92414 0.56455 0.61267 1.00000
  H5 H 0.89685 0.82282 0.97119 1.00000
  H6 H 0.17718 0.10315 0.52881 1.00000
  H7 H 0.10315 0.17718 0.02881 1.00000
  H8 H 0.82282 0.89685 0.47119 1.00000
  H9 H 0.36390 0.81019 0.50715 1.00000
  H10 H 0.18981 0.63610 0.99285 1.00000
  H11 H 0.63610 0.18981 0.49285 1.00000
  H12 H 0.81019 0.36390 0.00715 1.00000
Get direct link