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Cu4SnSb8

Alexandria ALEX

Alex-ID: agm097713262 · Space group: P1 (#1)

Basic Information

Formula
Cu4SnSb8
Alex-ID
agm097713262
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.05
ų
Cell a
4.1093
Å
Cell b
8.6939
Å
Cell c
11.1476
Å
α angle
57.04
°
β angle
88.64
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4SnSb8
Cu
4.00 · 30.8%
Sn
1.00 · 7.7%
Sb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
0.1684
eV/atom
Corrected total energy
-51.4322
eV
Raw total energy
-51.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0972
eV
DOS at Fermi level
5.5659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_870_spg1

Decomposition

Sn4Sb3 Cu Sb

Computed at

2025-06-15 04:28:14

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: agm097713262).

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 agm097713262
data_agm097713262
_cell_length_a     4.10928
_cell_length_b     8.69393
_cell_length_c     11.14755
_cell_angle_alpha  57.03701
_cell_angle_beta   88.63587
_cell_angle_gamma  89.01179
_cell_volume       334.04610
_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 0.94503 0.78865 0.04550 1.00000
  Cu2 Cu 0.98778 0.52309 0.99427 1.00000
  Cu3 Cu 0.04120 0.51014 0.49892 1.00000
  Cu4 Cu 0.97586 0.96879 0.51638 1.00000
  Sn1 Sn 0.41841 0.03266 0.99466 1.00000
  Sb1 Sb 0.49832 0.29394 0.09593 1.00000
  Sb2 Sb 0.58398 0.66830 0.29923 1.00000
  Sb3 Sb 0.00318 0.60379 0.71937 1.00000
  Sb4 Sb 0.46737 0.07852 0.59712 1.00000
  Sb5 Sb 0.48609 0.96033 0.37871 1.00000
  Sb6 Sb 0.10050 0.43109 0.27614 1.00000
  Sb7 Sb 0.51606 0.37653 0.69127 1.00000
  Sb8 Sb 0.47623 0.76416 0.89250 1.00000
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