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In8CoCu4

Alexandria ALEX

Alex-ID: agm097488136 · Space group: P-3m1 (#164)

Basic Information

Formula
In8CoCu4
Alex-ID
agm097488136
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
286.32
ų
Cell a
8.1737
Å
Cell b
8.1737
Å
Cell c
4.9487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8CoCu4
In
8.00 · 61.5%
Co
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
0.1914
eV/atom
Corrected total energy
-43.4321
eV
Raw total energy
-43.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

In Co Cu

Computed at

2025-06-13 01:18:51

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: agm097488136).

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 agm097488136
data_agm097488136
_cell_length_a     8.17368
_cell_length_b     8.17368
_cell_length_c     4.94872
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.32476
_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 0.16790 0.33580 0.27197 1.00000
  In2 In 0.16790 0.83210 0.27197 1.00000
  In3 In 0.66667 0.33333 0.26658 1.00000
  In4 In 0.66420 0.83210 0.27197 1.00000
  In5 In 0.33580 0.16790 0.72803 1.00000
  In6 In 0.33333 0.66667 0.73342 1.00000
  In7 In 0.83210 0.16790 0.72803 1.00000
  In8 In 0.83210 0.66420 0.72803 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
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