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In3Cu4

Alexandria ALEX

Alex-ID: agm010127797 · Space group: P-1 (#2)

Basic Information

Formula
In3Cu4
Alex-ID
agm010127797
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.87
ų
Cell a
4.5500
Å
Cell b
5.0080
Å
Cell c
5.4447
Å
α angle
85.71
°
β angle
96.70
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Cu4
In
3.00 · 42.9%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
0.1327
eV/atom
Corrected total energy
-24.0200
eV
Raw total energy
-24.0200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2008_spg2

Decomposition

Cu In

Computed at

2024-05-09 14:36:25.071345

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: agm010127797).

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 agm010127797
data_agm010127797
_cell_length_a     4.55001
_cell_length_b     5.00800
_cell_length_c     5.44470
_cell_angle_alpha  85.70759
_cell_angle_beta   96.69900
_cell_angle_gamma  90.17351
_cell_volume       122.87048
_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 0.89520 0.23440 0.61867 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.10480 0.76560 0.38133 1.00000
  Cu1 Cu 0.95966 0.72234 0.87099 1.00000
  Cu2 Cu 0.56001 0.48873 0.23302 1.00000
  Cu3 Cu 0.43999 0.51127 0.76698 1.00000
  Cu4 Cu 0.04034 0.27766 0.12901 1.00000
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