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NdSnH6Pt

Alexandria ALEX

Alex-ID: agm006943364 · Space group: Cm (#8)

Basic Information

Formula
NdSnH6Pt
Alex-ID
agm006943364
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.17
ų
Cell a
4.7248
Å
Cell b
4.4710
Å
Cell c
5.8232
Å
α angle
112.07
°
β angle
99.48
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSnH6Pt
Nd
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.2457
eV/atom
Corrected total energy
-36.5131
eV
Raw total energy
-36.5131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_88_spg174

Decomposition

Sn3Pt2 NdH3 NdH5Pt H2

Computed at

2024-01-28 05:30:16.491450

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: agm006943364).

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 agm006943364
data_agm006943364
_cell_length_a     4.72477
_cell_length_b     4.47099
_cell_length_c     5.82318
_cell_angle_alpha  112.07459
_cell_angle_beta   99.48062
_cell_angle_gamma  90.04256
_cell_volume       112.17259
_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
  Nd1 Nd 0.29637 0.04211 0.09087 1.00000
  Sn1 Sn 0.80539 0.59703 0.20239 1.00000
  H1 H 0.63858 0.24286 0.47285 1.00000
  H2 H 0.21579 0.99482 0.50459 1.00000
  H3 H 0.17742 0.44301 0.88733 1.00000
  H4 H 0.20523 0.49902 0.49768 1.00000
  H5 H 0.62126 0.68837 0.83075 1.00000
  H6 H 0.63005 0.15330 0.83649 1.00000
  Pt1 Pt 0.41001 0.33954 0.67686 1.00000
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