Navigation

HEAS Data Platform · Materials Science Database

K2Ho2NpSe6

Alexandria ALEX

Alex-ID: agm004585367 · Space group: C2/m (#12)

Basic Information

Formula
K2Ho2NpSe6
Alex-ID
agm004585367
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.99
ų
Cell a
7.1926
Å
Cell b
7.1926
Å
Cell c
8.2190
Å
α angle
98.50
°
β angle
98.50
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ho2NpSe6
K
2.00 · 18.2%
Ho
2.00 · 18.2%
Np
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.5695
eV/atom
Corrected total energy
-62.5108
eV
Raw total energy
-62.5108
eV

Electronic Structure

Indirect band gap
0.2172
eV
Direct band gap
0.2387
eV
DOS at Fermi level
4.7129
Total magnetisation
-3.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

KHoSe2 NpSe2

Computed at

2022-06-23 22:34:26.779995

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: agm004585367).

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 agm004585367
data_agm004585367
_cell_length_a     7.19264
_cell_length_b     7.19264
_cell_length_c     8.21901
_cell_angle_alpha  98.49681
_cell_angle_beta   98.49681
_cell_angle_gamma  119.94981
_cell_volume       351.99426
_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 0.83190 0.16810 0.00000 1.00000
  K2 K 0.16810 0.83190 0.00000 1.00000
  Ho1 Ho 0.33334 0.66666 0.50000 1.00000
  Ho2 Ho 0.66666 0.33334 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73780 0.73780 0.69943 1.00000
  Se2 Se 0.06684 0.39755 0.69994 1.00000
  Se3 Se 0.26220 0.26220 0.30057 1.00000
  Se4 Se 0.39755 0.06684 0.69994 1.00000
  Se5 Se 0.93316 0.60245 0.30006 1.00000
  Se6 Se 0.60245 0.93316 0.30006 1.00000
Get direct link