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Np4Sn3H2

Alexandria ALEX

Alex-ID: agm006350705 · Space group: C2/c (#15)

Basic Information

Formula
Np4Sn3H2
Alex-ID
agm006350705
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
360.59
ų
Cell a
8.0749
Å
Cell b
8.0749
Å
Cell c
6.2665
Å
α angle
74.36
°
β angle
74.36
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sn3H2
Np
8.00 · 44.4%
Sn
6.00 · 33.3%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.0346
eV/atom
Corrected total energy
-141.1254
eV
Raw total energy
-141.1254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
34.3301
Total magnetisation
29.4487
μB

Additional Information

Prototype ID

A2B3C4_275_spg15

Decomposition

Np2SnH2 Np2Sn NpSn3

Computed at

2024-02-24 08:04:21

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: agm006350705).

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 agm006350705
data_agm006350705
_cell_length_a     8.07487
_cell_length_b     8.07487
_cell_length_c     6.26650
_cell_angle_alpha  74.36414
_cell_angle_beta   74.36414
_cell_angle_gamma  69.04918
_cell_volume       360.58810
_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 0.88948 0.38062 0.89039 1.00000
  Np2 Np 0.61938 0.11052 0.60961 1.00000
  Np3 Np 0.11052 0.61938 0.10961 1.00000
  Np4 Np 0.38062 0.88948 0.39039 1.00000
  Np5 Np 0.20414 0.37441 0.60390 1.00000
  Np6 Np 0.62559 0.79586 0.89610 1.00000
  Np7 Np 0.79586 0.62559 0.39610 1.00000
  Np8 Np 0.37441 0.20414 0.10390 1.00000
  Sn1 Sn 0.98981 0.20363 0.41028 1.00000
  Sn2 Sn 0.79637 0.01019 0.08972 1.00000
  Sn3 Sn 0.01019 0.79637 0.58972 1.00000
  Sn4 Sn 0.20363 0.98981 0.91028 1.00000
  Sn5 Sn 0.48648 0.51352 0.75000 1.00000
  Sn6 Sn 0.51352 0.48648 0.25000 1.00000
  H1 H 0.13761 0.39299 0.95779 1.00000
  H2 H 0.60701 0.86239 0.54221 1.00000
  H3 H 0.86239 0.60701 0.04221 1.00000
  H4 H 0.39299 0.13761 0.45779 1.00000
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