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Cr2Cu

Alexandria ALEX

Alex-ID: agm005449982 · Space group: Cm (#8)

Basic Information

Formula
Cr2Cu
Alex-ID
agm005449982
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.76
ų
Cell a
5.0279
Å
Cell b
5.0279
Å
Cell c
6.2976
Å
α angle
76.16
°
β angle
76.16
°
γ angle
27.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Cu
Cr
4.00 · 66.7%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3434
eV/atom
Formation energy
0.3434
eV/atom
Corrected total energy
-44.7531
eV
Raw total energy
-44.7531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0831
eV
DOS at Fermi level
5.9606
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Cu Cr

Computed at

2023-03-20 15:29:38.179764

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: agm005449982).

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 agm005449982
data_agm005449982
_cell_length_a     5.02786
_cell_length_b     5.02786
_cell_length_c     6.29761
_cell_angle_alpha  76.16043
_cell_angle_beta   76.16043
_cell_angle_gamma  27.29603
_cell_volume       70.76070
_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 0.00675 0.00675 0.99295 1.00000
  Cr2 Cr 0.60642 0.60642 0.29509 1.00000
  Cr3 Cr 0.34138 0.34138 0.32023 1.00000
  Cr4 Cr 0.66864 0.66864 0.65154 1.00000
  Cu1 Cu 0.93588 0.93588 0.62202 1.00000
  Cu2 Cu 0.27426 0.27426 0.95150 1.00000
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