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K2Np6HRh

Alexandria ALEX

Alex-ID: agm007992337 · Space group: P4/mmm (#123)

Basic Information

Formula
K2Np6HRh
Alex-ID
agm007992337
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
285.11
ų
Cell a
5.2046
Å
Cell b
5.2046
Å
Cell c
10.5254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Np6HRh
K
2.00 · 20.0%
Np
6.00 · 60.0%
H
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
1.2248
eV/atom
Formation energy
1.0916
eV/atom
Corrected total energy
-79.5240
eV
Raw total energy
-79.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
59.7907
Total magnetisation
-9.7046
μB

Additional Information

Prototype ID

ABC2D6_2104_spg38

Decomposition

K3H6Rh K NpRh Np

Computed at

2024-06-04 04:43:19.845256

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: agm007992337).

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 agm007992337
data_agm007992337
_cell_length_a     5.20460
_cell_length_b     5.20460
_cell_length_c     10.52536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.10957
_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 0.75005 1.00000
  K2 K 0.00000 0.00000 0.24995 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Np4 Np 0.00000 0.50000 0.50000 1.00000
  Np5 Np 0.50000 0.50000 0.71445 1.00000
  Np6 Np 0.50000 0.50000 0.28555 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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