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CuSn2H5

Alexandria ALEX

Alex-ID: agm006387309 · Space group: P1 (#1)

Basic Information

Formula
CuSn2H5
Alex-ID
agm006387309
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.53
ų
Cell a
4.8928
Å
Cell b
4.8723
Å
Cell c
6.8114
Å
α angle
69.23
°
β angle
80.42
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSn2H5
Cu
1.00 · 12.5%
Sn
2.00 · 25.0%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2421
eV/atom
Formation energy
0.2105
eV/atom
Corrected total energy
-26.6801
eV
Raw total energy
-26.6801
eV

Electronic Structure

Indirect band gap
1.0470
eV
Direct band gap
1.7606
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_432_spg1

Decomposition

SnH2 Cu CuH4

Computed at

2024-01-29 01:54:57.725624

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: agm006387309).

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 agm006387309
data_agm006387309
_cell_length_a     4.89276
_cell_length_b     4.87231
_cell_length_c     6.81141
_cell_angle_alpha  69.23376
_cell_angle_beta   80.41535
_cell_angle_gamma  60.79704
_cell_volume       132.52675
_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
  Cu1 Cu 0.98463 0.93342 0.02292 1.00000
  Sn1 Sn 0.34356 0.23304 0.06281 1.00000
  Sn2 Sn 0.68669 0.96740 0.45227 1.00000
  H1 H 0.14389 0.67089 0.88644 1.00000
  H2 H 0.03557 0.76431 0.27890 1.00000
  H3 H 0.18340 0.12758 0.88497 1.00000
  H4 H 0.71788 0.34970 0.32962 1.00000
  H5 H 0.68138 0.17667 0.85908 1.00000
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