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K3Th2NpSe6

Alexandria ALEX

Alex-ID: agm004607485 · Space group: C2/m (#12)

Basic Information

Formula
K3Th2NpSe6
Alex-ID
agm004607485
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.53
ų
Cell a
4.2599
Å
Cell b
9.2199
Å
Cell c
10.1670
Å
α angle
109.28
°
β angle
102.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Th2NpSe6
K
3.00 · 25.0%
Th
2.00 · 16.7%
Np
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-1.4516
eV/atom
Corrected total energy
-69.4551
eV
Raw total energy
-69.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
12.8244
Total magnetisation
5.4522
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Np2Se ThSe2 K2ThSe3

Computed at

2022-06-27 14:31:26.137048

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: agm004607485).

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 agm004607485
data_agm004607485
_cell_length_a     4.25987
_cell_length_b     9.21991
_cell_length_c     10.16705
_cell_angle_alpha  109.27815
_cell_angle_beta   102.09269
_cell_angle_gamma  90.00000
_cell_volume       367.52550
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83417 0.16862 0.66835 1.00000
  K3 K 0.16583 0.83138 0.33165 1.00000
  Th1 Th 0.83743 0.67561 0.67485 1.00000
  Th2 Th 0.16257 0.32439 0.32515 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.34027 0.89953 0.68054 1.00000
  Se2 Se 0.67635 0.56179 0.35270 1.00000
  Se3 Se 0.65973 0.10047 0.31946 1.00000
  Se4 Se 0.00730 0.22854 0.01460 1.00000
  Se5 Se 0.99270 0.77146 0.98540 1.00000
  Se6 Se 0.32365 0.43821 0.64730 1.00000
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