Navigation

HEAS Data Platform · Materials Science Database

Cu3Sn4

Alexandria ALEX

Alex-ID: agm002268290 · Space group: R-3m (#166)

Basic Information

Formula
Cu3Sn4
Alex-ID
agm002268290
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.65
ų
Cell a
4.3484
Å
Cell b
4.3484
Å
Cell c
9.3017
Å
α angle
75.53
°
β angle
75.53
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Sn4
Sn
4.00 · 57.1%
Cu
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-28.2636
eV
Raw total energy
-28.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_40_spg166

Decomposition

Sn Cu

Computed at

2018-12-26 01:01:21

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: agm002268290).

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 agm002268290
data_agm002268290
_cell_length_a     4.34836
_cell_length_b     4.34836
_cell_length_c     9.30172
_cell_angle_alpha  75.53263
_cell_angle_beta   75.53263
_cell_angle_gamma  59.86236
_cell_volume       145.64686
_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
  Sn1 Sn 0.70169 0.70169 0.89483 1.00000
  Sn2 Sn 0.87850 0.87850 0.36493 1.00000
  Sn3 Sn 0.29831 0.29831 0.10517 1.00000
  Sn4 Sn 0.12150 0.12150 0.63507 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.59393 0.59393 0.21579 1.00000
  Cu3 Cu 0.40607 0.40607 0.78421 1.00000
Get direct link