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Cu2Sn

Alexandria ALEX

Alex-ID: agm005541978 · Space group: P4/nmm (#129)

Basic Information

Formula
Cu2Sn
Alex-ID
agm005541978
Elements
2
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
97.68
ų
Cell a
3.9248
Å
Cell b
3.9244
Å
Cell c
6.3417
Å
α angle
90.01
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Sn
Cu
4.00 · 66.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-24.3923
eV
Raw total energy
-24.3923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
2.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2719_spg129

Decomposition

Sn Cu

Computed at

2023-05-28 11:25:10.124019

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: agm005541978).

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 agm005541978
data_agm005541978
_cell_length_a     3.92485
_cell_length_b     3.92440
_cell_length_c     6.34169
_cell_angle_alpha  90.00926
_cell_angle_beta   90.01185
_cell_angle_gamma  89.99468
_cell_volume       97.67889
_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 0.25013 0.24992 0.50000 1.00000
  Cu2 Cu 0.74987 0.75008 0.50000 1.00000
  Cu3 Cu 0.74996 0.24991 0.23804 1.00000
  Cu4 Cu 0.25004 0.75009 0.76196 1.00000
  Sn1 Sn 0.24982 0.74981 0.18446 1.00000
  Sn2 Sn 0.75018 0.25019 0.81554 1.00000
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