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Np5(SnH)2

Alexandria ALEX

Alex-ID: agm007148804 · Space group: Imma (#74)

Basic Information

Formula
Np5(SnH)2
Alex-ID
agm007148804
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
318.82
ų
Cell a
8.6350
Å
Cell b
8.6350
Å
Cell c
8.6350
Å
α angle
136.72
°
β angle
132.83
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(SnH)2
Np
10.00 · 55.6%
Sn
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2932
eV/atom
Formation energy
0.1178
eV/atom
Corrected total energy
-156.2570
eV
Raw total energy
-156.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
34.2117
Total magnetisation
2.3820
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Np2SnH2 Np2Sn Np

Computed at

2024-03-26 06:35:50.365759

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: agm007148804).

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 agm007148804
data_agm007148804
_cell_length_a     8.63503
_cell_length_b     8.63503
_cell_length_c     8.63503
_cell_angle_alpha  136.71935
_cell_angle_beta   132.83081
_cell_angle_gamma  65.93078
_cell_volume       318.82351
_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 0.78775 0.28775 0.00000 1.00000
  Np2 Np 0.21225 0.21225 0.50000 1.00000
  Np3 Np 0.78775 0.78775 0.50000 1.00000
  Np4 Np 0.21225 0.71225 0.00000 1.00000
  Np5 Np 0.29584 0.86192 0.43392 1.00000
  Np6 Np 0.70416 0.13808 0.56608 1.00000
  Np7 Np 0.92800 0.36192 0.56608 1.00000
  Np8 Np 0.07200 0.63808 0.43392 1.00000
  Np9 Np 0.00000 0.50000 0.00000 1.00000
  Np10 Np 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.45424 0.35849 0.09575 1.00000
  Sn2 Sn 0.54576 0.64151 0.90425 1.00000
  Sn3 Sn 0.76274 0.85849 0.90425 1.00000
  Sn4 Sn 0.23726 0.14151 0.09575 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.38491 0.75000 0.63491 1.00000
  H4 H 0.61509 0.25000 0.36509 1.00000
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