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Np(TiS2)3

Alexandria ALEX

Alex-ID: agm003577802 · Space group: P2_1/m (#11)

Basic Information

Formula
Np(TiS2)3
Alex-ID
agm003577802
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
358.22
ų
Cell a
3.5521
Å
Cell b
10.2372
Å
Cell c
10.3895
Å
α angle
108.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(TiS2)3
Np
2.00 · 10.0%
Ti
6.00 · 30.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-1.7477
eV/atom
Corrected total energy
-157.7335
eV
Raw total energy
-149.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
25.3506
Total magnetisation
9.7785
μB

Additional Information

Prototype ID

AB3C6_367_spg11

Decomposition

Ti7S12 Np8TiS17 Ti3S4

Computed at

2022-04-02 10:00:14.429843

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: agm003577802).

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 agm003577802
data_agm003577802
_cell_length_a     3.55213
_cell_length_b     10.23721
_cell_length_c     10.38955
_cell_angle_alpha  108.52827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.22193
_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
  Np1 Np 0.75000 0.04874 0.70063 1.00000
  Np2 Np 0.25000 0.95126 0.29937 1.00000
  Ti1 Ti 0.75000 0.44409 0.85571 1.00000
  Ti2 Ti 0.25000 0.55591 0.14429 1.00000
  Ti3 Ti 0.75000 0.67705 0.50789 1.00000
  Ti4 Ti 0.25000 0.32295 0.49211 1.00000
  Ti5 Ti 0.75000 0.13666 0.07772 1.00000
  Ti6 Ti 0.25000 0.86334 0.92228 1.00000
  S1 S 0.75000 0.48121 0.61703 1.00000
  S2 S 0.25000 0.51879 0.38297 1.00000
  S3 S 0.75000 0.90578 0.09045 1.00000
  S4 S 0.25000 0.09422 0.90955 1.00000
  S5 S 0.75000 0.38384 0.06535 1.00000
  S6 S 0.25000 0.61616 0.93465 1.00000
  S7 S 0.75000 0.72087 0.27109 1.00000
  S8 S 0.25000 0.27913 0.72891 1.00000
  S9 S 0.75000 0.13477 0.46824 1.00000
  S10 S 0.25000 0.86523 0.53176 1.00000
  S11 S 0.75000 0.79691 0.75359 1.00000
  S12 S 0.25000 0.20309 0.24641 1.00000
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