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Np2Ti(TlS2)3

Alexandria ALEX

Alex-ID: agm004623366 · Space group: C2/m (#12)

Basic Information

Formula
Np2Ti(TlS2)3
Alex-ID
agm004623366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.68
ų
Cell a
6.7188
Å
Cell b
6.7188
Å
Cell c
7.9259
Å
α angle
98.12
°
β angle
98.12
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ti(TlS2)3
Np
2.00 · 16.7%
Ti
1.00 · 8.3%
Tl
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-1.3306
eV/atom
Corrected total energy
-81.6077
eV
Raw total energy
-77.6269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
22.2228
Total magnetisation
9.0101
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Ti12TlS16 Ti(TlS)4 Np2S3 Tl

Computed at

2022-06-30 04:52:21.884958

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: agm004623366).

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 agm004623366
data_agm004623366
_cell_length_a     6.71878
_cell_length_b     6.71878
_cell_length_c     7.92586
_cell_angle_alpha  98.12427
_cell_angle_beta   98.12427
_cell_angle_gamma  119.86299
_cell_volume       297.68316
_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 0.33400 0.66600 0.00000 1.00000
  Np2 Np 0.66600 0.33400 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17167 0.82833 0.50000 1.00000
  Tl2 Tl 0.82833 0.17167 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  S1 S 0.93710 0.62460 0.81117 1.00000
  S2 S 0.75211 0.75211 0.19409 1.00000
  S3 S 0.06290 0.37540 0.18883 1.00000
  S4 S 0.62460 0.93710 0.81117 1.00000
  S5 S 0.24789 0.24789 0.80591 1.00000
  S6 S 0.37540 0.06290 0.18883 1.00000
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