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Cr8Cu

Alexandria ALEX

Alex-ID: agm005504852 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr8Cu
Alex-ID
agm005504852
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.33
ų
Cell a
5.5240
Å
Cell b
5.5240
Å
Cell c
5.5240
Å
α angle
97.59
°
β angle
97.59
°
γ angle
137.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8Cu
Cr
8.00 · 88.9%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3280
eV/atom
Formation energy
0.3280
eV/atom
Corrected total energy
-78.1947
eV
Raw total energy
-78.1947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Cu Cr

Computed at

2023-03-19 13:09:38.240597

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: agm005504852).

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 agm005504852
data_agm005504852
_cell_length_a     5.52402
_cell_length_b     5.52402
_cell_length_c     5.52402
_cell_angle_alpha  97.58784
_cell_angle_beta   97.58784
_cell_angle_gamma  137.38398
_cell_volume       106.32970
_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 0.00000 0.66678 0.66678 1.00000
  Cr2 Cr 0.00000 0.33322 0.33322 1.00000
  Cr3 Cr 0.66678 0.00000 0.66678 1.00000
  Cr4 Cr 0.66208 0.66208 0.32415 1.00000
  Cr5 Cr 0.66208 0.33792 0.00000 1.00000
  Cr6 Cr 0.33322 0.00000 0.33322 1.00000
  Cr7 Cr 0.33792 0.66208 0.00000 1.00000
  Cr8 Cr 0.33792 0.33792 0.67585 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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