Navigation

HEAS Data Platform · Materials Science Database

K3HoNp2O9

Alexandria ALEX

Alex-ID: agm004674591 · Space group: P-3m1 (#164)

Basic Information

Formula
K3HoNp2O9
Alex-ID
agm004674591
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
236.71
ų
Cell a
6.0649
Å
Cell b
6.0649
Å
Cell c
7.4310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HoNp2O9
K
3.00 · 20.0%
Ho
1.00 · 6.7%
Np
2.00 · 13.3%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-3.1498
eV/atom
Corrected total energy
-125.6375
eV
Raw total energy
-119.3169
eV

Electronic Structure

Indirect band gap
0.5680
eV
Direct band gap
0.5680
eV
DOS at Fermi level
0.1904
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Ho6NpO12 K2NpO4 K2Np2O7

Computed at

2022-07-01 07:04:59.355884

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: agm004674591).

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 agm004674591
data_agm004674591
_cell_length_a     6.06489
_cell_length_b     6.06489
_cell_length_c     7.43097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.71321
_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 0.33333 0.66667 0.66216 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.66667 0.33333 0.33784 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.33333 0.66667 0.16745 1.00000
  Np2 Np 0.66667 0.33333 0.83255 1.00000
  O1 O 0.82525 0.17475 0.67716 1.00000
  O2 O 0.82525 0.65051 0.67716 1.00000
  O3 O 0.34949 0.17475 0.67716 1.00000
  O4 O 0.65051 0.82525 0.32284 1.00000
  O5 O 0.17475 0.34949 0.32284 1.00000
  O6 O 0.17475 0.82525 0.32284 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
Get direct link