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In9Cu11

Alexandria ALEX

Alex-ID: agm005221587 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In9Cu11
Alex-ID
agm005221587
Elements
2
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.92
ų
Cell a
6.8236
Å
Cell b
6.8236
Å
Cell c
12.9764
Å
α angle
71.12
°
β angle
71.12
°
γ angle
37.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In9Cu11
In
9.00 · 45.0%
Cu
11.00 · 55.0%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-69.5686
eV
Raw total energy
-69.5686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
6.1869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A9B11_185_spg12

Decomposition

Cu In

Computed at

2023-05-08 01:26:47.971519

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: agm005221587).

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 agm005221587
data_agm005221587
_cell_length_a     6.82359
_cell_length_b     6.82359
_cell_length_c     12.97642
_cell_angle_alpha  71.11832
_cell_angle_beta   71.11832
_cell_angle_gamma  37.53270
_cell_volume       345.92027
_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 0.12288 0.12288 0.26501 1.00000
  In2 In 0.63140 0.63140 0.74237 1.00000
  In3 In 0.87712 0.87712 0.73499 1.00000
  In4 In 0.36860 0.36860 0.25763 1.00000
  In5 In 0.67106 0.67106 0.47407 1.00000
  In6 In 0.17562 0.17562 0.97839 1.00000
  In7 In 0.32894 0.32894 0.52593 1.00000
  In8 In 0.82438 0.82438 0.02161 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.47773 0.47773 0.63264 1.00000
  Cu2 Cu 0.97438 0.97438 0.14699 1.00000
  Cu3 Cu 0.52227 0.52227 0.36736 1.00000
  Cu4 Cu 0.02562 0.02562 0.85301 1.00000
  Cu5 Cu 0.24863 0.24863 0.75183 1.00000
  Cu6 Cu 0.75137 0.75137 0.24817 1.00000
  Cu7 Cu 0.00000 0.00000 0.50000 1.00000
  Cu8 Cu 0.89246 0.89246 0.37138 1.00000
  Cu9 Cu 0.39292 0.39292 0.85788 1.00000
  Cu10 Cu 0.10754 0.10754 0.62862 1.00000
  Cu11 Cu 0.60708 0.60708 0.14212 1.00000
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