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ZnCu2SnH6

Alexandria ALEX

Alex-ID: agm007706751 · Space group: C2/c (#15)

Basic Information

Formula
ZnCu2SnH6
Alex-ID
agm007706751
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.61
ų
Cell a
7.5232
Å
Cell b
7.5232
Å
Cell c
5.5609
Å
α angle
59.00
°
β angle
121.00
°
γ angle
95.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2SnH6
Zn
2.00 · 10.0%
Cu
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
0.1738
eV/atom
Corrected total energy
-62.6035
eV
Raw total energy
-62.6035
eV

Electronic Structure

Indirect band gap
0.9442
eV
Direct band gap
1.3254
eV
DOS at Fermi level
-0.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

CuH4 Zn8Cu5 Cu SnH2

Computed at

2025-04-28 17:42:01

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: agm007706751).

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 agm007706751
data_agm007706751
_cell_length_a     7.52318
_cell_length_b     7.52318
_cell_length_c     5.56092
_cell_angle_alpha  59.00360
_cell_angle_beta   120.99640
_cell_angle_gamma  95.94822
_cell_volume       225.60590
_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
  Zn1 Zn 0.31104 0.31104 0.25000 1.00000
  Zn2 Zn 0.68896 0.68896 0.75000 1.00000
  Cu1 Cu 0.13447 0.68669 0.08129 1.00000
  Cu2 Cu 0.68669 0.13447 0.41871 1.00000
  Cu3 Cu 0.86553 0.31331 0.91871 1.00000
  Cu4 Cu 0.31331 0.86553 0.58129 1.00000
  Sn1 Sn 0.86351 0.86351 0.25000 1.00000
  Sn2 Sn 0.13649 0.13649 0.75000 1.00000
  H1 H 0.36833 0.07264 0.61375 1.00000
  H2 H 0.07264 0.36833 0.88625 1.00000
  H3 H 0.63167 0.92736 0.38625 1.00000
  H4 H 0.92736 0.63167 0.11375 1.00000
  H5 H 0.15950 0.80928 0.75224 1.00000
  H6 H 0.80928 0.15950 0.74776 1.00000
  H7 H 0.84050 0.19072 0.24776 1.00000
  H8 H 0.19072 0.84050 0.25224 1.00000
  H9 H 0.52641 0.67398 0.87828 1.00000
  H10 H 0.67398 0.52641 0.62172 1.00000
  H11 H 0.47359 0.32602 0.12172 1.00000
  H12 H 0.32602 0.47359 0.37828 1.00000
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