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Sc5(SnH)2

Alexandria ALEX

Alex-ID: agm003313697 · Space group: C2/m (#12)

Basic Information

Formula
Sc5(SnH)2
Alex-ID
agm003313697
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.40
ų
Cell a
4.1071
Å
Cell b
5.7513
Å
Cell c
7.3393
Å
α angle
85.64
°
β angle
90.00
°
γ angle
110.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(SnH)2
Sc
5.00 · 55.6%
Sn
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.5479
eV/atom
Corrected total energy
-51.0739
eV
Raw total energy
-51.0739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.6852
Total magnetisation
1.6272
μB

Additional Information

Prototype ID

A2B2C5_276_spg12

Decomposition

Sc5Sn3 Sc ScH2

Computed at

2022-01-19 22:10:14.396823

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: agm003313697).

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 agm003313697
data_agm003313697
_cell_length_a     4.10711
_cell_length_b     5.75133
_cell_length_c     7.33926
_cell_angle_alpha  85.63737
_cell_angle_beta   90.00000
_cell_angle_gamma  110.91962
_cell_volume       161.39753
_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 0.27743 0.55486 0.14437 1.00000
  Sc2 Sc 0.72257 0.44514 0.85563 1.00000
  Sc3 Sc 0.14061 0.28121 0.56817 1.00000
  Sc4 Sc 0.85939 0.71879 0.43183 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.42987 0.85974 0.72521 1.00000
  Sn2 Sn 0.57013 0.14026 0.27479 1.00000
  H1 H 0.17242 0.34483 0.87274 1.00000
  H2 H 0.82758 0.65517 0.12726 1.00000
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