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Cr5Cu4

Alexandria ALEX

Alex-ID: agm005523947 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Cr5Cu4
Alex-ID
agm005523947
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
226.92
ų
Cell a
7.2361
Å
Cell b
7.2361
Å
Cell c
5.0043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Cu4
Cr
10.00 · 55.6%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.4030
eV/atom
Formation energy
0.4030
eV/atom
Corrected total energy
-122.2596
eV
Raw total energy
-122.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0573
Total magnetisation
8.1888
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Cu Cr

Computed at

2023-08-04 07:28:42

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: agm005523947).

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 agm005523947
data_agm005523947
_cell_length_a     7.23606
_cell_length_b     7.23606
_cell_length_c     5.00432
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       226.92331
_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
  Cr1 Cr 0.36471 0.63529 0.25000 1.00000
  Cr2 Cr 0.00000 0.36471 0.25000 1.00000
  Cr3 Cr 0.63529 0.00000 0.25000 1.00000
  Cr4 Cr 0.63529 0.36471 0.75000 1.00000
  Cr5 Cr 0.00000 0.63529 0.75000 1.00000
  Cr6 Cr 0.36471 0.00000 0.75000 1.00000
  Cr7 Cr 0.33333 0.33333 0.00000 1.00000
  Cr8 Cr 0.66667 0.66667 0.50000 1.00000
  Cr9 Cr 0.66667 0.66667 0.00000 1.00000
  Cr10 Cr 0.33333 0.33333 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.69432 0.30568 0.25000 1.00000
  Cu4 Cu 0.00000 0.69432 0.25000 1.00000
  Cu5 Cu 0.30568 0.00000 0.25000 1.00000
  Cu6 Cu 0.30568 0.69432 0.75000 1.00000
  Cu7 Cu 0.00000 0.30568 0.75000 1.00000
  Cu8 Cu 0.69432 0.00000 0.75000 1.00000
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