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Sr5Sn3H

Alexandria ALEX

Alex-ID: agm006408972 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Sr5Sn3H
Alex-ID
agm006408972
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
588.48
ų
Cell a
9.8734
Å
Cell b
9.8734
Å
Cell c
6.9705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Sn3H
Sr
10.00 · 55.6%
Sn
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.5834
eV/atom
Corrected total energy
-57.8932
eV
Raw total energy
-57.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_541_spg12

Decomposition

Sr5Sn3H

Computed at

2024-03-02 13:06:44.456937

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: agm006408972).

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 agm006408972
data_agm006408972
_cell_length_a     9.87343
_cell_length_b     9.87343
_cell_length_c     6.97047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       588.47588
_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
  Sr1 Sr 0.33333 0.66667 0.00000 1.00000
  Sr2 Sr 0.66667 0.33333 0.50000 1.00000
  Sr3 Sr 0.66667 0.33333 0.00000 1.00000
  Sr4 Sr 0.33333 0.66667 0.50000 1.00000
  Sr5 Sr 0.75900 0.75900 0.25000 1.00000
  Sr6 Sr 0.24100 0.00000 0.25000 1.00000
  Sr7 Sr 0.00000 0.24100 0.25000 1.00000
  Sr8 Sr 0.24100 0.24100 0.75000 1.00000
  Sr9 Sr 0.75900 0.00000 0.75000 1.00000
  Sr10 Sr 0.00000 0.75900 0.75000 1.00000
  Sn1 Sn 0.41296 0.41296 0.25000 1.00000
  Sn2 Sn 0.58704 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.58704 0.25000 1.00000
  Sn4 Sn 0.58704 0.58704 0.75000 1.00000
  Sn5 Sn 0.41296 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.41296 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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