Navigation

HEAS Data Platform · Materials Science Database

K4Pr2Np3

Alexandria ALEX

Alex-ID: agm012004708 · Space group: P-3m1 (#164)

Basic Information

Formula
K4Pr2Np3
Alex-ID
agm012004708
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
360.01
ų
Cell a
6.0943
Å
Cell b
6.0943
Å
Cell c
11.1925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pr2Np3
K
4.00 · 44.4%
Pr
2.00 · 22.2%
Np
3.00 · 33.3%

Energy & Stability

Energy above hull
1.2411
eV/atom
Formation energy
1.2411
eV/atom
Corrected total energy
-41.6293
eV
Raw total energy
-41.6293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9739
Total magnetisation
-4.7178
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

K Pr Np

Computed at

2024-07-10 05:47:31.540685

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: agm012004708).

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 agm012004708
data_agm012004708
_cell_length_a     6.09433
_cell_length_b     6.09433
_cell_length_c     11.19253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.00645
_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 0.66667 0.33333 0.38515 1.00000
  K2 K 0.00000 0.00000 0.84402 1.00000
  K3 K 0.00000 0.00000 0.15598 1.00000
  K4 K 0.33333 0.66667 0.61485 1.00000
  Pr1 Pr 0.33333 0.66667 0.25948 1.00000
  Pr2 Pr 0.66667 0.33333 0.74052 1.00000
  Np1 Np 0.33333 0.66667 0.97553 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.66667 0.33333 0.02447 1.00000
Get direct link