Navigation

HEAS Data Platform · Materials Science Database

K2Np2GaS6

Alexandria ALEX

Alex-ID: agm004585802 · Space group: C2/m (#12)

Basic Information

Formula
K2Np2GaS6
Alex-ID
agm004585802
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.38
ų
Cell a
6.8492
Å
Cell b
6.8492
Å
Cell c
7.7964
Å
α angle
98.19
°
β angle
98.19
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Np2GaS6
K
2.00 · 18.2%
Np
2.00 · 18.2%
Ga
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-1.5158
eV/atom
Corrected total energy
-72.5539
eV
Raw total energy
-68.5731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.6188
Total magnetisation
7.0269
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Np3S5 KGaS2 K2NpS3

Computed at

2022-06-25 00:50:37.398524

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: agm004585802).

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 agm004585802
data_agm004585802
_cell_length_a     6.84918
_cell_length_b     6.84918
_cell_length_c     7.79637
_cell_angle_alpha  98.19207
_cell_angle_beta   98.19207
_cell_angle_gamma  120.06538
_cell_volume       303.37729
_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 0.83490 0.16510 0.00000 1.00000
  K2 K 0.16510 0.83490 0.00000 1.00000
  Np1 Np 0.33327 0.66673 0.50000 1.00000
  Np2 Np 0.66673 0.33327 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74902 0.74902 0.68255 1.00000
  S2 S 0.06111 0.38941 0.69018 1.00000
  S3 S 0.25098 0.25098 0.31745 1.00000
  S4 S 0.38941 0.06111 0.69018 1.00000
  S5 S 0.93889 0.61059 0.30982 1.00000
  S6 S 0.61059 0.93889 0.30982 1.00000
Get direct link