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Sm(Sn3H4)2

Alexandria ALEX

Alex-ID: agm072973757 · Space group: P1 (#1)

Basic Information

Formula
Sm(Sn3H4)2
Alex-ID
agm072973757
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
252.81
ų
Cell a
6.6014
Å
Cell b
6.5722
Å
Cell c
6.4150
Å
α angle
96.71
°
β angle
104.20
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Sn3H4)2
Sm
1.00 · 6.7%
Sn
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-53.9504
eV
Raw total energy
-53.9504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_2366_spg1

Decomposition

SnH2 SmH3 Sn

Computed at

2025-04-29 18:53:35

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: agm072973757).

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 agm072973757
data_agm072973757
_cell_length_a     6.60142
_cell_length_b     6.57218
_cell_length_c     6.41501
_cell_angle_alpha  96.71373
_cell_angle_beta   104.20248
_cell_angle_gamma  106.88579
_cell_volume       252.81253
_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
  Sm1 Sm 0.96360 0.94789 0.98078 1.00000
  Sn1 Sn 0.62154 0.44134 0.84090 1.00000
  Sn2 Sn 0.45560 0.97203 0.57074 1.00000
  Sn3 Sn 0.98504 0.69287 0.52602 1.00000
  Sn4 Sn 0.34242 0.58022 0.14617 1.00000
  Sn5 Sn 0.59953 0.19754 0.22143 1.00000
  Sn6 Sn 0.16244 0.33966 0.57876 1.00000
  H1 H 0.64617 0.83057 0.70009 1.00000
  H2 H 0.10821 0.11993 0.34581 1.00000
  H3 H 0.67518 0.96397 0.10879 1.00000
  H4 H 0.98469 0.13075 0.68621 1.00000
  H5 H 0.14360 0.69244 0.97180 1.00000
  H6 H 0.32104 0.05907 0.01931 1.00000
  H7 H 0.90295 0.70459 0.22919 1.00000
  H8 H 0.08800 0.32715 0.07399 1.00000
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