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Np(TiSn)6

Alexandria ALEX

Alex-ID: agm024160612 · Space group: P6/mmm (#191)

Basic Information

Formula
Np(TiSn)6
Alex-ID
agm024160612
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
271.68
ų
Cell a
5.7516
Å
Cell b
5.7516
Å
Cell c
9.4834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(TiSn)6
Np
1.00 · 7.7%
Ti
6.00 · 46.2%
Sn
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-88.0170
eV
Raw total energy
-88.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9120
Total magnetisation
1.5400
μB

Additional Information

Prototype ID

AB6C6_62_spg65

Decomposition

Np2Sn Ti6Sn5 NpSn3

Computed at

2024-09-30 11:26:53.685815

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: agm024160612).

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 agm024160612
data_agm024160612
_cell_length_a     5.75156
_cell_length_b     5.75156
_cell_length_c     9.48337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.68461
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.75460 1.00000
  Ti2 Ti 0.50000 0.50000 0.75460 1.00000
  Ti3 Ti 0.50000 0.00000 0.75460 1.00000
  Ti4 Ti 0.00000 0.50000 0.24540 1.00000
  Ti5 Ti 0.50000 0.50000 0.24540 1.00000
  Ti6 Ti 0.50000 0.00000 0.24540 1.00000
  Sn1 Sn 0.66667 0.33333 0.50000 1.00000
  Sn2 Sn 0.33333 0.66667 0.50000 1.00000
  Sn3 Sn 0.66667 0.33333 0.00000 1.00000
  Sn4 Sn 0.33333 0.66667 0.00000 1.00000
  Sn5 Sn 0.00000 0.00000 0.67104 1.00000
  Sn6 Sn 0.00000 0.00000 0.32896 1.00000
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