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Np2Sn5Hg

Alexandria ALEX

Alex-ID: agm050248693 · Space group: Pbam (#55)

Basic Information

Formula
Np2Sn5Hg
Alex-ID
agm050248693
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
398.20
ų
Cell a
4.6738
Å
Cell b
6.5321
Å
Cell c
13.0429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Sn5Hg
Np
4.00 · 25.0%
Sn
10.00 · 62.5%
Hg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.1120
eV/atom
Corrected total energy
-94.3049
eV
Raw total energy
-94.3049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
46.0131
Total magnetisation
16.0256
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

Np2Sn NpSn3 Hg

Computed at

2025-02-26 03:54:31

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: agm050248693).

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 agm050248693
data_agm050248693
_cell_length_a     4.67384
_cell_length_b     6.53211
_cell_length_c     13.04294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.20153
_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 0.00000 0.23268 0.36947 1.00000
  Np2 Np 0.00000 0.76732 0.63053 1.00000
  Np3 Np 0.00000 0.26732 0.86947 1.00000
  Np4 Np 0.00000 0.73268 0.13053 1.00000
  Sn1 Sn 0.00000 0.23306 0.11995 1.00000
  Sn2 Sn 0.00000 0.76694 0.88005 1.00000
  Sn3 Sn 0.00000 0.73306 0.38005 1.00000
  Sn4 Sn 0.00000 0.26694 0.61995 1.00000
  Sn5 Sn 0.50000 0.51784 0.74891 1.00000
  Sn6 Sn 0.50000 0.48216 0.25109 1.00000
  Sn7 Sn 0.50000 0.01784 0.75109 1.00000
  Sn8 Sn 0.50000 0.98216 0.24891 1.00000
  Sn9 Sn 0.50000 0.00000 0.50000 1.00000
  Sn10 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
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