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K3Np2CuSe6

Alexandria ALEX

Alex-ID: agm004635582 · Space group: C2/m (#12)

Basic Information

Formula
K3Np2CuSe6
Alex-ID
agm004635582
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.17
ų
Cell a
7.1783
Å
Cell b
7.1783
Å
Cell c
8.0081
Å
α angle
98.54
°
β angle
98.54
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Np2CuSe6
K
3.00 · 25.0%
Np
2.00 · 16.7%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-1.0192
eV/atom
Corrected total energy
-66.5219
eV
Raw total energy
-66.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.9560
Total magnetisation
5.9997
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K2NpSe3 KNpCuSe3

Computed at

2022-06-27 13:56:14.143751

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: agm004635582).

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 agm004635582
data_agm004635582
_cell_length_a     7.17833
_cell_length_b     7.17833
_cell_length_c     8.00814
_cell_angle_alpha  98.54470
_cell_angle_beta   98.54470
_cell_angle_gamma  120.01371
_cell_volume       341.16566
_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 0.16417 0.83583 0.50000 1.00000
  K2 K 0.83583 0.16417 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.33309 0.66691 0.00000 1.00000
  Np2 Np 0.66691 0.33309 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93366 0.60139 0.80071 1.00000
  Se2 Se 0.73447 0.73447 0.19798 1.00000
  Se3 Se 0.06634 0.39861 0.19929 1.00000
  Se4 Se 0.60139 0.93366 0.80071 1.00000
  Se5 Se 0.26553 0.26553 0.80202 1.00000
  Se6 Se 0.39861 0.06634 0.19929 1.00000
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