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Np3In3Sn8

Alexandria ALEX

Alex-ID: agm008302018 · Space group: Immm (#71)

Basic Information

Formula
Np3In3Sn8
Alex-ID
agm008302018
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.62
ų
Cell a
9.4557
Å
Cell b
9.4557
Å
Cell c
9.4557
Å
α angle
147.87
°
β angle
122.95
°
γ angle
66.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3In3Sn8
Np
3.00 · 21.4%
In
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2317
eV/atom
Formation energy
0.1157
eV/atom
Corrected total energy
-77.5338
eV
Raw total energy
-77.5338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
21.5953
Total magnetisation
5.2436
μB

Additional Information

Prototype ID

A3B3C8_97_spg12

Decomposition

Np2InSn5 In NpSn3

Computed at

2024-03-17 07:00:34.757930

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: agm008302018).

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 agm008302018
data_agm008302018
_cell_length_a     9.45565
_cell_length_b     9.45565
_cell_length_c     9.45565
_cell_angle_alpha  147.87141
_cell_angle_beta   122.95438
_cell_angle_gamma  66.99398
_cell_volume       372.62436
_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 0.50000 0.00000 1.00000
  Np2 Np 0.22534 0.50000 0.72534 1.00000
  Np3 Np 0.77466 0.50000 0.27466 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.83741 0.33741 0.50000 1.00000
  In3 In 0.16259 0.66259 0.50000 1.00000
  Sn1 Sn 0.12241 0.29317 0.82924 1.00000
  Sn2 Sn 0.87759 0.70683 0.17076 1.00000
  Sn3 Sn 0.53607 0.70683 0.82924 1.00000
  Sn4 Sn 0.46393 0.29317 0.17076 1.00000
  Sn5 Sn 0.76361 0.09755 0.66607 1.00000
  Sn6 Sn 0.23639 0.90245 0.33393 1.00000
  Sn7 Sn 0.56852 0.90245 0.66607 1.00000
  Sn8 Sn 0.43148 0.09755 0.33393 1.00000
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