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Cu6SnAu3

Alexandria ALEX

Alex-ID: agm006010309 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Cu6SnAu3
Alex-ID
agm006010309
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
316.35
ų
Cell a
2.8294
Å
Cell b
6.5600
Å
Cell c
17.9993
Å
α angle
90.00
°
β angle
108.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6SnAu3
Cu
12.00 · 60.0%
Sn
2.00 · 10.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.1311
eV/atom
Corrected total energy
-74.9674
eV
Raw total energy
-74.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1130_spg58

Decomposition

Cu2Au5 SnAu Cu

Computed at

2023-09-14 21:28:55

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: agm006010309).

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 agm006010309
data_agm006010309
_cell_length_a     2.82939
_cell_length_b     6.56002
_cell_length_c     17.99935
_cell_angle_alpha  90.00000
_cell_angle_beta   108.75318
_cell_angle_gamma  90.00000
_cell_volume       316.34772
_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 0.22980 0.85156 0.86199 1.00000
  Cu2 Cu 0.22011 0.72401 0.61333 1.00000
  Cu3 Cu 0.26306 0.46442 0.13239 1.00000
  Cu4 Cu 0.73694 0.53558 0.86761 1.00000
  Cu5 Cu 0.77989 0.27599 0.38667 1.00000
  Cu6 Cu 0.77020 0.14844 0.13801 1.00000
  Cu7 Cu 0.72980 0.64844 0.36199 1.00000
  Cu8 Cu 0.72011 0.77599 0.11333 1.00000
  Cu9 Cu 0.76306 0.03558 0.63239 1.00000
  Cu10 Cu 0.23694 0.96442 0.36761 1.00000
  Cu11 Cu 0.27989 0.22401 0.88667 1.00000
  Cu12 Cu 0.27020 0.35156 0.63801 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.52908 0.09740 0.76190 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.47092 0.90260 0.23810 1.00000
  Au4 Au 0.02908 0.40260 0.26190 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.97092 0.59740 0.73810 1.00000
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