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NpRe2SnH8

Alexandria ALEX

Alex-ID: agm007454913 · Space group: C2/m (#12)

Basic Information

Formula
NpRe2SnH8
Alex-ID
agm007454913
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.51
ų
Cell a
4.6622
Å
Cell b
4.6622
Å
Cell c
6.2948
Å
α angle
71.01
°
β angle
71.01
°
γ angle
57.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpRe2SnH8
Np
1.00 · 8.3%
Re
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-67.6557
eV
Raw total energy
-67.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
8.0201
Total magnetisation
3.4213
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Re8H H2 NpH3 SnH2

Computed at

2024-03-16 06:41:23.919923

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: agm007454913).

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 agm007454913
data_agm007454913
_cell_length_a     4.66217
_cell_length_b     4.66217
_cell_length_c     6.29476
_cell_angle_alpha  71.00597
_cell_angle_beta   71.00597
_cell_angle_gamma  57.82998
_cell_volume       107.51244
_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 0.50000 0.50000 0.00000 1.00000
  Re1 Re 0.70729 0.70729 0.36310 1.00000
  Re2 Re 0.29271 0.29271 0.63690 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.08176 0.08176 0.85017 1.00000
  H2 H 0.32520 0.32520 0.35602 1.00000
  H3 H 0.91824 0.91824 0.14983 1.00000
  H4 H 0.67480 0.67480 0.64398 1.00000
  H5 H 0.44469 0.94126 0.15999 1.00000
  H6 H 0.55531 0.05874 0.84001 1.00000
  H7 H 0.94126 0.44469 0.15999 1.00000
  H8 H 0.05874 0.55531 0.84001 1.00000
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