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ScCu2SnH6

Alexandria ALEX

Alex-ID: agm008000321 · Space group: Cmcm (#63)

Basic Information

Formula
ScCu2SnH6
Alex-ID
agm008000321
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.15
ų
Cell a
6.9750
Å
Cell b
6.9750
Å
Cell c
4.0966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu2SnH6
Sc
2.00 · 10.0%
Cu
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
-0.0093
eV/atom
Corrected total energy
-76.3706
eV
Raw total energy
-76.3706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0947
eV
DOS at Fermi level
5.3116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

CuH4 ScH3 Cu SnH2

Computed at

2024-08-14 05:22:10.244505

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: agm008000321).

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 agm008000321
data_agm008000321
_cell_length_a     6.97496
_cell_length_b     6.97496
_cell_length_c     4.09663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.05621
_cell_volume       194.14934
_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 0.64994 0.35006 0.25000 1.00000
  Sc2 Sc 0.35006 0.64994 0.75000 1.00000
  Cu1 Cu 0.33199 0.18178 0.75000 1.00000
  Cu2 Cu 0.81822 0.66801 0.75000 1.00000
  Cu3 Cu 0.66801 0.81822 0.25000 1.00000
  Cu4 Cu 0.18178 0.33199 0.25000 1.00000
  Sn1 Sn 0.11473 0.88527 0.25000 1.00000
  Sn2 Sn 0.88527 0.11473 0.75000 1.00000
  H1 H 0.94297 0.29712 0.25000 1.00000
  H2 H 0.70288 0.05703 0.25000 1.00000
  H3 H 0.05703 0.70288 0.75000 1.00000
  H4 H 0.29712 0.94297 0.75000 1.00000
  H5 H 0.37669 0.37669 0.00000 1.00000
  H6 H 0.62331 0.62331 0.50000 1.00000
  H7 H 0.62331 0.62331 0.00000 1.00000
  H8 H 0.37669 0.37669 0.50000 1.00000
  H9 H 0.19068 0.56689 0.25000 1.00000
  H10 H 0.43311 0.80932 0.25000 1.00000
  H11 H 0.80932 0.43311 0.75000 1.00000
  H12 H 0.56689 0.19068 0.75000 1.00000
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