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Cu3(SI)2

Alexandria ALEX

Alex-ID: agm071343301 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cu3(SI)2
Alex-ID
agm071343301
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
965.94
ų
Cell a
9.8851
Å
Cell b
9.8851
Å
Cell c
9.8851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(SI)2
Cu
12.00 · 42.9%
S
8.00 · 28.6%
I
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-100.0010
eV
Raw total energy
-94.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_3397_spg212

Decomposition

CuS CuS2I Cu3I4

Computed at

2024-09-10 14:33:49.584340

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: agm071343301).

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 agm071343301
data_agm071343301
_cell_length_a     9.88514
_cell_length_b     9.88514
_cell_length_c     9.88514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       965.93642
_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 0.62500 0.51766 0.73234 1.00000
  Cu2 Cu 0.87500 0.48234 0.23234 1.00000
  Cu3 Cu 0.37500 0.01766 0.76766 1.00000
  Cu4 Cu 0.12500 0.98234 0.26766 1.00000
  Cu5 Cu 0.73234 0.62500 0.51766 1.00000
  Cu6 Cu 0.23234 0.87500 0.48234 1.00000
  Cu7 Cu 0.76766 0.37500 0.01766 1.00000
  Cu8 Cu 0.26766 0.12500 0.98234 1.00000
  Cu9 Cu 0.51766 0.73234 0.62500 1.00000
  Cu10 Cu 0.48234 0.23234 0.87500 1.00000
  Cu11 Cu 0.01766 0.76766 0.37500 1.00000
  Cu12 Cu 0.98234 0.26766 0.12500 1.00000
  S1 S 0.05928 0.05928 0.05928 1.00000
  S2 S 0.44072 0.94072 0.55928 1.00000
  S3 S 0.94072 0.55928 0.44072 1.00000
  S4 S 0.55928 0.44072 0.94072 1.00000
  S5 S 0.30928 0.80928 0.69072 1.00000
  S6 S 0.19072 0.19072 0.19072 1.00000
  S7 S 0.80928 0.69072 0.30928 1.00000
  S8 S 0.69072 0.30928 0.80928 1.00000
  I1 I 0.75262 0.75262 0.75262 1.00000
  I2 I 0.74738 0.24738 0.25262 1.00000
  I3 I 0.24738 0.25262 0.74738 1.00000
  I4 I 0.25262 0.74738 0.24738 1.00000
  I5 I 0.00262 0.50262 0.99738 1.00000
  I6 I 0.49738 0.49738 0.49738 1.00000
  I7 I 0.50262 0.99738 0.00262 1.00000
  I8 I 0.99738 0.00262 0.50262 1.00000
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