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K2NpInS5

Alexandria ALEX

Alex-ID: agm005159770 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2NpInS5
Alex-ID
agm005159770
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
523.92
ų
Cell a
4.0590
Å
Cell b
9.3677
Å
Cell c
14.1142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NpInS5
K
4.00 · 22.2%
Np
2.00 · 11.1%
In
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-1.4008
eV/atom
Corrected total energy
-102.3181
eV
Raw total energy
-95.6835
eV

Electronic Structure

Indirect band gap
0.0013
eV
Direct band gap
0.0110
eV
DOS at Fermi level
9.6996
Total magnetisation
3.9815
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

NpS3 K2NpS3 KInS2

Computed at

2023-01-19 13:53:46.690664

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: agm005159770).

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 agm005159770
data_agm005159770
_cell_length_a     4.05897
_cell_length_b     9.36769
_cell_length_c     14.11419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.51218
_cell_volume       523.91994
_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 0.87087 0.74173 0.81607 1.00000
  K2 K 0.09946 0.19891 0.67132 1.00000
  K3 K 0.12913 0.25827 0.31607 1.00000
  K4 K 0.90054 0.80109 0.17132 1.00000
  Np1 Np 0.78509 0.57019 0.52745 1.00000
  Np2 Np 0.21491 0.42981 0.02745 1.00000
  In1 In 0.56174 0.12348 0.93049 1.00000
  In2 In 0.43826 0.87652 0.43049 1.00000
  S1 S 0.34708 0.69415 0.00458 1.00000
  S2 S 0.70220 0.40441 0.90176 1.00000
  S3 S 0.50011 0.00023 0.78471 1.00000
  S4 S 0.28281 0.56563 0.64580 1.00000
  S5 S 0.93544 0.87088 0.54180 1.00000
  S6 S 0.65292 0.30585 0.50458 1.00000
  S7 S 0.29780 0.59559 0.40176 1.00000
  S8 S 0.49989 0.99977 0.28471 1.00000
  S9 S 0.71719 0.43437 0.14580 1.00000
  S10 S 0.06456 0.12912 0.04180 1.00000
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