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Sc2Sn2H5

Alexandria ALEX

Alex-ID: agm007309766 · Space group: Amm2 (#38)

Basic Information

Formula
Sc2Sn2H5
Alex-ID
agm007309766
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
235.87
ų
Cell a
10.5602
Å
Cell b
10.5602
Å
Cell c
10.5602
Å
α angle
152.71
°
β angle
154.05
°
γ angle
38.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Sn2H5
Sc
4.00 · 22.2%
Sn
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2653
eV/atom
Formation energy
-0.2674
eV/atom
Corrected total energy
-78.5473
eV
Raw total energy
-78.5473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.5323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1574_spg123

Decomposition

ScH3 Sn ScH2

Computed at

2024-02-08 19:43:01

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: agm007309766).

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 agm007309766
data_agm007309766
_cell_length_a     10.56021
_cell_length_b     10.56021
_cell_length_c     10.56021
_cell_angle_alpha  152.70961
_cell_angle_beta   154.05466
_cell_angle_gamma  38.00975
_cell_volume       235.86764
_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
  Sc1 Sc 0.64915 0.57382 0.92467 1.00000
  Sc2 Sc 0.35085 0.27553 0.92468 1.00000
  Sc3 Sc 0.14915 0.07382 0.92468 1.00000
  Sc4 Sc 0.85085 0.77553 0.92467 1.00000
  Sn1 Sn 0.50000 0.75769 0.25769 1.00000
  Sn2 Sn 0.00000 0.25769 0.25769 1.00000
  Sn3 Sn 0.75007 0.17556 0.42563 1.00000
  Sn4 Sn 0.24993 0.67556 0.42548 1.00000
  H1 H 0.14360 0.07610 0.42214 1.00000
  H2 H 0.85640 0.27854 0.93250 1.00000
  H3 H 0.15396 0.57610 0.93250 1.00000
  H4 H 0.84604 0.77854 0.42214 1.00000
  H5 H 0.34590 0.27868 0.42213 1.00000
  H6 H 0.65410 0.07623 0.93278 1.00000
  H7 H 0.35655 0.77868 0.93278 1.00000
  H8 H 0.64345 0.57623 0.42213 1.00000
  H9 H 0.25030 0.17182 0.92213 1.00000
  H10 H 0.74970 0.67182 0.92152 1.00000
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