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K2NpTiS5

Alexandria ALEX

Alex-ID: agm005149919 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2NpTiS5
Alex-ID
agm005149919
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
507.47
ų
Cell a
4.0822
Å
Cell b
9.2160
Å
Cell c
13.8323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NpTiS5
K
4.00 · 22.2%
Np
2.00 · 11.1%
Ti
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-1.6469
eV/atom
Corrected total energy
-116.9989
eV
Raw total energy
-110.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
13.5800
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

NpS3 K(TiS2)4 K2NpS3

Computed at

2023-01-19 13:53:25.647002

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: agm005149919).

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 agm005149919
data_agm005149919
_cell_length_a     4.08222
_cell_length_b     9.21598
_cell_length_c     13.83228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79568
_cell_volume       507.46957
_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 0.86617 0.73233 0.82923 1.00000
  K2 K 0.11268 0.22537 0.67344 1.00000
  K3 K 0.13383 0.26767 0.32923 1.00000
  K4 K 0.88732 0.77463 0.17344 1.00000
  Np1 Np 0.79542 0.59083 0.53176 1.00000
  Np2 Np 0.20458 0.40917 0.03176 1.00000
  Ti1 Ti 0.55876 0.11753 0.92853 1.00000
  Ti2 Ti 0.44124 0.88247 0.42853 1.00000
  S1 S 0.34108 0.68215 0.00594 1.00000
  S2 S 0.68450 0.36899 0.89702 1.00000
  S3 S 0.50382 0.00764 0.78922 1.00000
  S4 S 0.29802 0.59605 0.65380 1.00000
  S5 S 0.95401 0.90802 0.51501 1.00000
  S6 S 0.65892 0.31785 0.50594 1.00000
  S7 S 0.31550 0.63101 0.39702 1.00000
  S8 S 0.49618 0.99236 0.28922 1.00000
  S9 S 0.70198 0.40395 0.15380 1.00000
  S10 S 0.04599 0.09198 0.01501 1.00000
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