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Cu2Sn4As

Alexandria ALEX

Alex-ID: agm096263777 · Space group: Pm (#6)

Basic Information

Formula
Cu2Sn4As
Alex-ID
agm096263777
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
161.94
ų
Cell a
4.2311
Å
Cell b
4.6024
Å
Cell c
8.3233
Å
α angle
92.39
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Sn4As
Cu
2.00 · 28.6%
Sn
4.00 · 57.1%
As
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-28.2949
eV
Raw total energy
-28.2949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Cu Sn4As3 Sn

Computed at

2025-04-10 17:12:26

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: agm096263777).

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 agm096263777
data_agm096263777
_cell_length_a     4.23113
_cell_length_b     4.60244
_cell_length_c     8.32335
_cell_angle_alpha  92.38673
_cell_angle_beta   89.99545
_cell_angle_gamma  89.97447
_cell_volume       161.94415
_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 0.99975 0.01406 0.95305 1.00000
  Cu2 Cu 0.50145 0.04827 0.47435 1.00000
  Sn1 Sn 0.49884 0.16619 0.16143 1.00000
  Sn2 Sn 0.00023 0.26108 0.66322 1.00000
  Sn3 Sn 0.00184 0.69591 0.40436 1.00000
  Sn4 Sn 0.49997 0.77835 0.76777 1.00000
  As1 As 0.99791 0.53613 0.07583 1.00000
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