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KNp(AlH3)2

Alexandria ALEX

Alex-ID: agm008008395 · Space group: C2/c (#15)

Basic Information

Formula
KNp(AlH3)2
Alex-ID
agm008008395
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.90
ų
Cell a
7.1562
Å
Cell b
7.1562
Å
Cell c
4.6804
Å
α angle
90.35
°
β angle
90.35
°
γ angle
98.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp(AlH3)2
K
2.00 · 10.0%
Np
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-83.6232
eV
Raw total energy
-83.6232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
13.6613
Total magnetisation
8.1300
μB

Additional Information

Prototype ID

ABC2D6_503_spg15

Decomposition

NpAl3 KAlH4 NpH3

Computed at

2024-02-09 00:18:44

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: agm008008395).

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 agm008008395
data_agm008008395
_cell_length_a     7.15621
_cell_length_b     7.15621
_cell_length_c     4.68043
_cell_angle_alpha  90.35084
_cell_angle_beta   90.35084
_cell_angle_gamma  98.73168
_cell_volume       236.90264
_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 0.10272 0.89728 0.75000 1.00000
  K2 K 0.89728 0.10272 0.25000 1.00000
  Np1 Np 0.59997 0.40003 0.75000 1.00000
  Np2 Np 0.40003 0.59997 0.25000 1.00000
  Al1 Al 0.86380 0.56189 0.24740 1.00000
  Al2 Al 0.43811 0.13620 0.25260 1.00000
  Al3 Al 0.13620 0.43811 0.75260 1.00000
  Al4 Al 0.56189 0.86380 0.74740 1.00000
  H1 H 0.76909 0.99812 0.74576 1.00000
  H2 H 0.00188 0.23091 0.75424 1.00000
  H3 H 0.23091 0.00188 0.25424 1.00000
  H4 H 0.99812 0.76909 0.24576 1.00000
  H5 H 0.67609 0.65977 0.50259 1.00000
  H6 H 0.34023 0.32391 0.99741 1.00000
  H7 H 0.32391 0.34023 0.49741 1.00000
  H8 H 0.65977 0.67609 0.00259 1.00000
  H9 H 0.53186 0.88980 0.36229 1.00000
  H10 H 0.11020 0.46814 0.13771 1.00000
  H11 H 0.46814 0.11020 0.63771 1.00000
  H12 H 0.88980 0.53186 0.86229 1.00000
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