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Cu4Sn8Ir

Alexandria ALEX

Alex-ID: agm097843954 · Space group: P-3m1 (#164)

Basic Information

Formula
Cu4Sn8Ir
Alex-ID
agm097843954
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
287.01
ų
Cell a
5.2201
Å
Cell b
7.9684
Å
Cell c
7.9679
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Sn8Ir
Cu
4.00 · 30.8%
Sn
8.00 · 61.5%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-57.1681
eV
Raw total energy
-57.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Sn4Ir Cu Sn

Computed at

2025-06-15 03:19:59

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: agm097843954).

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 agm097843954
data_agm097843954
_cell_length_a     5.22010
_cell_length_b     7.96843
_cell_length_c     7.96793
_cell_angle_alpha  120.00817
_cell_angle_beta   89.99677
_cell_angle_gamma  90.00171
_cell_volume       287.00637
_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 0.99999 0.99983 0.99987 1.00000
  Cu2 Cu 0.99998 0.00007 0.50002 1.00000
  Cu3 Cu 0.00003 0.50003 0.00007 1.00000
  Cu4 Cu 0.00000 0.50007 0.50003 1.00000
  Sn1 Sn 0.25982 0.17440 0.34868 1.00000
  Sn2 Sn 0.25990 0.17432 0.82567 1.00000
  Sn3 Sn 0.29107 0.66675 0.33338 1.00000
  Sn4 Sn 0.26004 0.65121 0.82565 1.00000
  Sn5 Sn 0.74020 0.34861 0.17432 1.00000
  Sn6 Sn 0.70899 0.33341 0.66675 1.00000
  Sn7 Sn 0.74003 0.82568 0.17436 1.00000
  Sn8 Sn 0.73996 0.82564 0.65120 1.00000
  Ir1 Ir 0.49998 0.99998 1.00000 1.00000
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