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In2Cu6B

Alexandria ALEX

Alex-ID: agm002255995 · Space group: Fm-3m (#225)

Basic Information

Formula
In2Cu6B
Alex-ID
agm002255995
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
123.51
ų
Cell a
5.5907
Å
Cell b
5.5907
Å
Cell c
5.5907
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cu6B
B
1.00 · 11.1%
Cu
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1950
eV/atom
Corrected total energy
-35.4213
eV
Raw total energy
-35.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

In Cu B

Computed at

2018-12-28 09:29:52

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: agm002255995).

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 agm002255995
data_agm002255995
_cell_length_a     5.59073
_cell_length_b     5.59074
_cell_length_c     5.59072
_cell_angle_alpha  59.97948
_cell_angle_beta   59.97956
_cell_angle_gamma  59.97941
_cell_volume       123.50600
_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
  B1 B 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.24076 0.75936 0.75936 1.00000
  Cu2 Cu 0.75936 0.75936 0.24076 1.00000
  Cu3 Cu 0.24065 0.75924 0.24064 1.00000
  Cu4 Cu 0.75924 0.24064 0.24064 1.00000
  Cu5 Cu 0.75936 0.24076 0.75936 1.00000
  Cu6 Cu 0.24064 0.24064 0.75924 1.00000
  In1 In 0.24995 0.24995 0.24995 1.00000
  In2 In 0.75005 0.75005 0.75005 1.00000
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