Navigation

HEAS Data Platform · Materials Science Database

Np4Sn2BiH

Alexandria ALEX

Alex-ID: agm007488697 · Space group: C2/c (#15)

Basic Information

Formula
Np4Sn2BiH
Alex-ID
agm007488697
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
370.50
ų
Cell a
9.3874
Å
Cell b
9.3874
Å
Cell c
12.0709
Å
α angle
88.66
°
β angle
88.66
°
γ angle
159.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sn2BiH
Np
8.00 · 50.0%
Sn
4.00 · 25.0%
Bi
2.00 · 12.5%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-132.6143
eV
Raw total energy
-132.6143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
34.8877
Total magnetisation
15.8162
μB

Additional Information

Prototype ID

ABC2D4_685_spg63

Decomposition

Np2SnH2 Np2Sn NpSn3 Np2Bi

Computed at

2024-03-17 09:47:03.522632

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: agm007488697).

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 agm007488697
data_agm007488697
_cell_length_a     9.38736
_cell_length_b     9.38736
_cell_length_c     12.07085
_cell_angle_alpha  88.66121
_cell_angle_beta   88.66121
_cell_angle_gamma  159.43118
_cell_volume       370.50320
_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 0.99304 0.57051 0.17977 1.00000
  Np2 Np 0.57051 0.99304 0.67977 1.00000
  Np3 Np 0.00696 0.42949 0.82023 1.00000
  Np4 Np 0.42949 0.00696 0.32023 1.00000
  Np5 Np 0.00000 0.00000 0.50000 1.00000
  Np6 Np 0.00000 0.00000 0.00000 1.00000
  Np7 Np 0.11128 0.88872 0.75000 1.00000
  Np8 Np 0.88872 0.11128 0.25000 1.00000
  Sn1 Sn 0.74710 0.44072 0.52748 1.00000
  Sn2 Sn 0.44072 0.74710 0.02748 1.00000
  Sn3 Sn 0.25290 0.55928 0.47252 1.00000
  Sn4 Sn 0.55928 0.25290 0.97252 1.00000
  Bi1 Bi 0.45420 0.54580 0.75000 1.00000
  Bi2 Bi 0.54580 0.45420 0.25000 1.00000
  H1 H 0.69292 0.30708 0.75000 1.00000
  H2 H 0.30708 0.69292 0.25000 1.00000
Get direct link