Navigation

HEAS Data Platform · Materials Science Database

In5Cu

Alexandria ALEX

Alex-ID: agm002268596 · Space group: I4/mcm (#140)

Basic Information

Formula
In5Cu
Alex-ID
agm002268596
Elements
2
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
294.18
ų
Cell a
6.9727
Å
Cell b
6.9727
Å
Cell c
7.8026
Å
α angle
116.50
°
β angle
116.50
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Cu
Cu
2.00 · 16.7%
In
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0993
eV/atom
Corrected total energy
-34.8243
eV
Raw total energy
-34.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
3.9904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_36_spg140

Decomposition

Cu In

Computed at

2019-01-04 17:46:43

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: agm002268596).

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 agm002268596
data_agm002268596
_cell_length_a     6.97273
_cell_length_b     6.97274
_cell_length_c     7.80259
_cell_angle_alpha  116.49735
_cell_angle_beta   116.49739
_cell_angle_gamma  90.07755
_cell_volume       294.17635
_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 0.24996 0.25004 0.50000 1.00000
  Cu2 Cu 0.75001 0.74999 0.50000 1.00000
  In1 In 0.99999 0.00002 1.00000 1.00000
  In2 In 0.49998 0.50001 0.00000 1.00000
  In3 In 0.29909 0.79912 0.28538 1.00000
  In4 In 0.48693 0.29891 0.28584 1.00000
  In5 In 0.79887 0.98696 0.28583 1.00000
  In6 In 0.51304 0.70113 0.71417 1.00000
  In7 In 0.20109 0.01307 0.71416 1.00000
  In8 In 0.01321 0.51324 0.71446 1.00000
  In9 In 0.70088 0.20091 0.71462 1.00000
  In10 In 0.98676 0.48679 0.28554 1.00000
Get direct link