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InCu3

Alexandria ALEX

Alex-ID: agm010077063 · Space group: Fmmm (#69)

Basic Information

Formula
InCu3
Alex-ID
agm010077063
Elements
2
Sites
16
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
235.56
ų
Cell a
4.5085
Å
Cell b
4.5085
Å
Cell c
13.7899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu3
In
4.00 · 25.0%
Cu
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
0.1283
eV/atom
Corrected total energy
-58.9453
eV
Raw total energy
-58.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0650
eV
DOS at Fermi level
2.8953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_592_spg12

Decomposition

Cu In

Computed at

2024-05-28 23:34:56.004744

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: agm010077063).

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 agm010077063
data_agm010077063
_cell_length_a     4.50854
_cell_length_b     4.50854
_cell_length_c     13.78989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.82005
_cell_volume       235.56255
_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 0.74932 0.25068 0.36151 1.00000
  In2 In 0.25068 0.74932 0.86151 1.00000
  In3 In 0.74932 0.25068 0.13849 1.00000
  In4 In 0.25068 0.74932 0.63849 1.00000
  Cu1 Cu 0.59152 0.40848 0.93189 1.00000
  Cu2 Cu 0.40848 0.59152 0.43189 1.00000
  Cu3 Cu 0.59152 0.40848 0.56811 1.00000
  Cu4 Cu 0.40848 0.59152 0.06811 1.00000
  Cu5 Cu 0.59224 0.40776 0.75000 1.00000
  Cu6 Cu 0.40776 0.59224 0.25000 1.00000
  Cu7 Cu 0.90830 0.09170 0.93201 1.00000
  Cu8 Cu 0.09170 0.90830 0.43201 1.00000
  Cu9 Cu 0.90830 0.09170 0.56799 1.00000
  Cu10 Cu 0.09170 0.90830 0.06799 1.00000
  Cu11 Cu 0.91579 0.08421 0.75000 1.00000
  Cu12 Cu 0.08421 0.91579 0.25000 1.00000
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