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Cu2SnH

Alexandria ALEX

Alex-ID: agm002839082 · Space group: I-42d (#122)

Basic Information

Formula
Cu2SnH
Alex-ID
agm002839082
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
109.97
ų
Cell a
5.6349
Å
Cell b
5.6349
Å
Cell c
5.2793
Å
α angle
57.75
°
β angle
57.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SnH
H
2.00 · 25.0%
Sn
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
0.1892
eV/atom
Corrected total energy
-29.6112
eV
Raw total energy
-29.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.6222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

SnH2 Cu Sn

Computed at

2017-01-18 13:29:39

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: agm002839082).

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 agm002839082
data_agm002839082
_cell_length_a     5.63493
_cell_length_b     5.63493
_cell_length_c     5.27932
_cell_angle_alpha  57.74562
_cell_angle_beta   57.74562
_cell_angle_gamma  90.00000
_cell_volume       109.97073
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.44044 0.12500 0.25000 1.00000
  Cu2 Cu 0.30956 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.55956 0.75000 1.00000
  Cu4 Cu 0.87500 0.69044 0.75000 1.00000
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