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In2Cu

Alexandria ALEX

Alex-ID: agm005431069 · Space group: P6_3/mmc (#194)

Basic Information

Formula
In2Cu
Alex-ID
agm005431069
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
130.28
ų
Cell a
3.4370
Å
Cell b
3.4370
Å
Cell c
12.7353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cu
In
4.00 · 66.7%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
0.1719
eV/atom
Corrected total energy
-18.3668
eV
Raw total energy
-18.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_109_spg186

Decomposition

Cu In

Computed at

2023-03-20 17:25:28.535312

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: agm005431069).

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 agm005431069
data_agm005431069
_cell_length_a     3.43696
_cell_length_b     3.43696
_cell_length_c     12.73527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       130.28291
_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
  In1 In 0.66667 0.33333 0.39845 1.00000
  In2 In 0.33333 0.66667 0.89845 1.00000
  In3 In 0.33333 0.66667 0.60155 1.00000
  In4 In 0.66667 0.33333 0.10155 1.00000
  Cu1 Cu 0.00000 0.00000 0.25000 1.00000
  Cu2 Cu 0.00000 0.00000 0.75000 1.00000
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