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CuSnH4

Alexandria ALEX

Alex-ID: agm007358774 · Space group: C2/c (#15)

Basic Information

Formula
CuSnH4
Alex-ID
agm007358774
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
180.68
ų
Cell a
6.5452
Å
Cell b
6.5452
Å
Cell c
4.8717
Å
α angle
83.82
°
β angle
83.82
°
γ angle
117.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSnH4
Cu
2.00 · 16.7%
Sn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
0.2335
eV/atom
Corrected total energy
-39.4415
eV
Raw total energy
-39.4415
eV

Electronic Structure

Indirect band gap
0.8577
eV
Direct band gap
1.1094
eV
DOS at Fermi level
-0.0249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_901_spg2

Decomposition

SnH2 Cu CuH4

Computed at

2024-02-09 07:31:37

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: agm007358774).

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 agm007358774
data_agm007358774
_cell_length_a     6.54517
_cell_length_b     6.54517
_cell_length_c     4.87173
_cell_angle_alpha  83.81666
_cell_angle_beta   83.81666
_cell_angle_gamma  117.73206
_cell_volume       180.67575
_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 0.00164 0.99836 0.25000 1.00000
  Cu2 Cu 0.99836 0.00164 0.75000 1.00000
  Sn1 Sn 0.59868 0.40132 0.75000 1.00000
  Sn2 Sn 0.40132 0.59868 0.25000 1.00000
  H1 H 0.63562 0.68923 0.84937 1.00000
  H2 H 0.90152 0.09565 0.49642 1.00000
  H3 H 0.31077 0.36438 0.65063 1.00000
  H4 H 0.90435 0.09848 0.00358 1.00000
  H5 H 0.09565 0.90152 0.99642 1.00000
  H6 H 0.68923 0.63562 0.34937 1.00000
  H7 H 0.09848 0.90435 0.50358 1.00000
  H8 H 0.36438 0.31077 0.15063 1.00000
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