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Np2In5Sn

Alexandria ALEX

Alex-ID: agm069723939 · Space group: I4/mmm (#139)

Basic Information

Formula
Np2In5Sn
Alex-ID
agm069723939
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.63
ų
Cell a
6.5928
Å
Cell b
6.5928
Å
Cell c
6.5928
Å
α angle
120.95
°
β angle
120.95
°
γ angle
88.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2In5Sn
Np
2.00 · 25.0%
In
5.00 · 62.5%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.0186
eV/atom
Corrected total energy
-43.8811
eV
Raw total energy
-43.8811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7435
Total magnetisation
8.4847
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Np2Sn In

Computed at

2024-12-19 04:30:05

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: agm069723939).

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 agm069723939
data_agm069723939
_cell_length_a     6.59280
_cell_length_b     6.59280
_cell_length_c     6.59280
_cell_angle_alpha  120.94799
_cell_angle_beta   120.94799
_cell_angle_gamma  88.36572
_cell_volume       199.63434
_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 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.00000 0.00000 0.50000 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
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