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CuSnH6Au

Alexandria ALEX

Alex-ID: agm007665463 · Space group: P1 (#1)

Basic Information

Formula
CuSnH6Au
Alex-ID
agm007665463
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.71
ų
Cell a
4.6869
Å
Cell b
4.7710
Å
Cell c
6.4656
Å
α angle
96.67
°
β angle
74.45
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSnH6Au
Cu
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
0.1730
eV/atom
Corrected total energy
-29.3218
eV
Raw total energy
-29.3218
eV

Electronic Structure

Indirect band gap
0.1920
eV
Direct band gap
0.8827
eV
DOS at Fermi level
0.1310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_125_spg5

Decomposition

H2 SnAu CuH4

Computed at

2024-02-09 03:18:22

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: agm007665463).

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 agm007665463
data_agm007665463
_cell_length_a     4.68693
_cell_length_b     4.77098
_cell_length_c     6.46559
_cell_angle_alpha  96.67345
_cell_angle_beta   74.44752
_cell_angle_gamma  119.90784
_cell_volume       120.70983
_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 0.70625 0.47926 0.26698 1.00000
  Sn1 Sn 0.48537 0.88055 0.12059 1.00000
  H1 H 0.07706 0.50263 0.24117 1.00000
  H2 H 0.38389 0.20930 0.49493 1.00000
  H3 H 0.42193 0.81875 0.82790 1.00000
  H4 H 0.11367 0.21281 0.85410 1.00000
  H5 H 0.72221 0.63897 0.05189 1.00000
  H6 H 0.69185 0.76482 0.46986 1.00000
  Au1 Au 0.39780 0.49301 0.67240 1.00000
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