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ScCu4SnH3

Alexandria ALEX

Alex-ID: agm073028010 · Space group: R3m (#160)

Basic Information

Formula
ScCu4SnH3
Alex-ID
agm073028010
Elements
4
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
104.79
ų
Cell a
5.3254
Å
Cell b
5.3254
Å
Cell c
5.3254
Å
α angle
59.17
°
β angle
59.17
°
γ angle
59.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu4SnH3
Sc
1.00 · 11.1%
Cu
4.00 · 44.4%
Sn
1.00 · 11.1%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2527
eV/atom
Formation energy
-0.0246
eV/atom
Corrected total energy
-36.9149
eV
Raw total energy
-36.9149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_184_spg160

Decomposition

ScH3 Sn Cu

Computed at

2024-10-28 22:55:28

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: agm073028010).

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 agm073028010
data_agm073028010
_cell_length_a     5.32544
_cell_length_b     5.32544
_cell_length_c     5.32544
_cell_angle_alpha  59.17459
_cell_angle_beta   59.17459
_cell_angle_gamma  59.17459
_cell_volume       104.78646
_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 0.01161 0.01161 0.01161 1.00000
  Cu1 Cu 0.37687 0.37687 0.86453 1.00000
  Cu2 Cu 0.37687 0.86453 0.37687 1.00000
  Cu3 Cu 0.86453 0.37687 0.37687 1.00000
  Cu4 Cu 0.38250 0.38250 0.38250 1.00000
  Sn1 Sn 0.74832 0.74832 0.74832 1.00000
  H1 H 0.56249 0.13840 0.13840 1.00000
  H2 H 0.13840 0.13840 0.56249 1.00000
  H3 H 0.13840 0.56249 0.13840 1.00000
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