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NpInSn

Alexandria ALEX

Alex-ID: agm005684836 · Space group: P4_2/mmc (#131)

Basic Information

Formula
NpInSn
Alex-ID
agm005684836
Elements
3
Sites
6
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
187.39
ų
Cell a
6.4045
Å
Cell b
4.4989
Å
Cell c
11.2594
Å
α angle
66.11
°
β angle
124.68
°
γ angle
135.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpInSn
Np
2.00 · 33.3%
In
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5493
eV/atom
Formation energy
0.4663
eV/atom
Corrected total energy
-36.6289
eV
Raw total energy
-36.6289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
23.6350
Total magnetisation
8.5726
μB

Additional Information

Prototype ID

ABC_514_spg129

Decomposition

Np2(InSn)3 Np2Sn In

Computed at

2023-06-17 17:34:47.526200

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: agm005684836).

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 agm005684836
data_agm005684836
_cell_length_a     6.40447
_cell_length_b     4.49891
_cell_length_c     11.25941
_cell_angle_alpha  66.10977
_cell_angle_beta   124.67637
_cell_angle_gamma  135.38329
_cell_volume       187.38624
_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 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  In1 In 0.74996 0.99991 0.25001 1.00000
  In2 In 0.25004 0.00009 0.74999 1.00000
  Sn1 Sn 0.75010 0.00020 0.75001 1.00000
  Sn2 Sn 0.24990 0.99980 0.24999 1.00000
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