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Np4Nb2Sn3H2

Alexandria ALEX

Alex-ID: agm006286124 · Space group: I4/mmm (#139)

Basic Information

Formula
Np4Nb2Sn3H2
Alex-ID
agm006286124
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.56
ų
Cell a
14.4049
Å
Cell b
14.4049
Å
Cell c
14.4049
Å
α angle
165.30
°
β angle
165.30
°
γ angle
20.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Nb2Sn3H2
Np
4.00 · 36.4%
Nb
2.00 · 18.2%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3834
eV/atom
Formation energy
0.1815
eV/atom
Corrected total energy
-88.3940
eV
Raw total energy
-88.3940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.2343
Total magnetisation
2.4400
μB

Additional Information

Prototype ID

A2B2C3D4_104_spg2

Decomposition

Nb3SnH Np2SnH2 Np2Sn NpSn3

Computed at

2024-02-23 08:20:34

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: agm006286124).

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 agm006286124
data_agm006286124
_cell_length_a     14.40490
_cell_length_b     14.40490
_cell_length_c     14.40490
_cell_angle_alpha  165.29545
_cell_angle_beta   165.29545
_cell_angle_gamma  20.85326
_cell_volume       192.56287
_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 0.40783 0.90783 0.50000 1.00000
  Np2 Np 0.90783 0.40783 0.50000 1.00000
  Np3 Np 0.09217 0.59217 0.50000 1.00000
  Np4 Np 0.59217 0.09217 0.50000 1.00000
  Nb1 Nb 0.28110 0.28110 0.00000 1.00000
  Nb2 Nb 0.71890 0.71890 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.18028 0.18028 0.00000 1.00000
  Sn3 Sn 0.81972 0.81972 0.00000 1.00000
  H1 H 0.35716 0.35716 0.00000 1.00000
  H2 H 0.64284 0.64284 0.00000 1.00000
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