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Nd2SnH7

Alexandria ALEX

Alex-ID: agm006197693 · Space group: Cm (#8)

Basic Information

Formula
Nd2SnH7
Alex-ID
agm006197693
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.41
ų
Cell a
6.4958
Å
Cell b
6.3365
Å
Cell c
6.3328
Å
α angle
144.77
°
β angle
58.95
°
γ angle
121.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SnH7
H
7.00 · 70.0%
Nd
2.00 · 20.0%
Sn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.3685
eV/atom
Corrected total energy
-39.9105
eV
Raw total energy
-39.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_767_spg12

Decomposition

SnH2 NdH3 Sn

Computed at

2023-12-11 18:19:00

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: agm006197693).

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 agm006197693
data_agm006197693
_cell_length_a     6.49575
_cell_length_b     6.33645
_cell_length_c     6.33282
_cell_angle_alpha  144.77201
_cell_angle_beta   58.95458
_cell_angle_gamma  121.09403
_cell_volume       126.40780
_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
  H1 H 0.16647 0.94350 0.21048 1.00000
  H2 H 0.88891 0.47765 0.67654 1.00000
  H3 H 0.49815 0.47888 0.67392 1.00000
  H4 H 0.12965 0.10993 0.04240 1.00000
  H5 H 0.33288 0.79228 0.36079 1.00000
  H6 H 0.52660 0.11356 0.04068 1.00000
  H7 H 0.69158 0.79152 0.35735 1.00000
  Nd1 Nd 0.30890 0.59301 0.55994 1.00000
  Nd2 Nd 0.70953 0.99448 0.15925 1.00000
  Sn1 Sn 0.97971 0.76259 0.38682 1.00000
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