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Np3Sn4

Alexandria ALEX

Alex-ID: agm010065872 · Space group: Cmmm (#65)

Basic Information

Formula
Np3Sn4
Alex-ID
agm010065872
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
179.49
ų
Cell a
12.8537
Å
Cell b
12.8537
Å
Cell c
3.1091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Sn4
Np
3.00 · 42.9%
Sn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-54.7226
eV
Raw total energy
-54.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.9083
Total magnetisation
13.6763
μB

Additional Information

Prototype ID

A3B4_226_spg166

Decomposition

Np2Sn NpSn3

Computed at

2024-04-06 14:59:30

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: agm010065872).

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 agm010065872
data_agm010065872
_cell_length_a     12.85372
_cell_length_b     12.85372
_cell_length_c     3.10908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.54833
_cell_volume       179.48723
_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 0.64208 0.35792 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Np3 Np 0.35792 0.64208 0.00000 1.00000
  Sn1 Sn 0.92874 0.07126 0.50000 1.00000
  Sn2 Sn 0.07126 0.92874 0.50000 1.00000
  Sn3 Sn 0.78803 0.21197 0.50000 1.00000
  Sn4 Sn 0.21197 0.78803 0.50000 1.00000
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