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K2Pr2NpS6

Alexandria ALEX

Alex-ID: agm004587271 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Pr2NpS6
Alex-ID
agm004587271
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.76
ų
Cell a
7.1810
Å
Cell b
7.1810
Å
Cell c
7.8875
Å
α angle
98.89
°
β angle
98.89
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pr2NpS6
K
2.00 · 18.2%
Pr
2.00 · 18.2%
Np
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-2.0367
eV/atom
Corrected total energy
-71.8815
eV
Raw total energy
-67.9007
eV

Electronic Structure

Indirect band gap
0.1767
eV
Direct band gap
0.2042
eV
DOS at Fermi level
6.6555
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K(NpS2)3 KPrS2 Pr2NpS5 NpS3

Computed at

2022-06-25 00:42:49.429012

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: agm004587271).

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 agm004587271
data_agm004587271
_cell_length_a     7.18100
_cell_length_b     7.18100
_cell_length_c     7.88749
_cell_angle_alpha  98.88775
_cell_angle_beta   98.88775
_cell_angle_gamma  119.54715
_cell_volume       336.76107
_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 0.83053 0.16947 0.00000 1.00000
  K2 K 0.16947 0.83053 0.00000 1.00000
  Pr1 Pr 0.33424 0.66576 0.50000 1.00000
  Pr2 Pr 0.66576 0.33424 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75444 0.75444 0.69781 1.00000
  S2 S 0.06342 0.38402 0.69806 1.00000
  S3 S 0.24556 0.24556 0.30219 1.00000
  S4 S 0.38402 0.06342 0.69806 1.00000
  S5 S 0.93658 0.61598 0.30194 1.00000
  S6 S 0.61598 0.93658 0.30194 1.00000
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