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Cr(Fe4Cu)3

Alexandria ALEX

Alex-ID: agm012227863 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cr(Fe4Cu)3
Alex-ID
agm012227863
Elements
3
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.66
ų
Cell a
8.0340
Å
Cell b
8.0340
Å
Cell c
5.8201
Å
α angle
89.98
°
β angle
89.98
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Fe4Cu)3
Cr
2.00 · 6.3%
Fe
24.00 · 75.0%
Cu
6.00 · 18.8%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-242.9936
eV
Raw total energy
-242.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
27.9412
Total magnetisation
52.0017
μB

Additional Information

Prototype ID

AB3C12_108_spg167

Decomposition

CrFe11 Fe Cu

Computed at

2024-06-24 11:23:00.024701

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: agm012227863).

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 agm012227863
data_agm012227863
_cell_length_a     8.03402
_cell_length_b     8.03402
_cell_length_c     5.82009
_cell_angle_alpha  89.98346
_cell_angle_beta   89.98346
_cell_angle_gamma  89.94909
_cell_volume       375.65999
_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 0.24224 0.75776 0.75000 1.00000
  Cr2 Cr 0.75776 0.24224 0.25000 1.00000
  Fe1 Fe 0.00295 0.25255 0.99838 1.00000
  Fe2 Fe 0.24914 0.24691 0.74989 1.00000
  Fe3 Fe 0.74305 0.00194 0.00114 1.00000
  Fe4 Fe 0.25464 0.50274 0.99927 1.00000
  Fe5 Fe 0.50274 0.25464 0.49927 1.00000
  Fe6 Fe 0.00194 0.74305 0.50114 1.00000
  Fe7 Fe 0.24691 0.24914 0.24989 1.00000
  Fe8 Fe 0.50038 0.49962 0.25000 1.00000
  Fe9 Fe 0.25255 0.00295 0.49838 1.00000
  Fe10 Fe 0.24618 0.75382 0.25000 1.00000
  Fe11 Fe 0.49856 0.00011 0.25740 1.00000
  Fe12 Fe 0.50144 0.99989 0.74260 1.00000
  Fe13 Fe 0.25695 0.99806 0.99886 1.00000
  Fe14 Fe 0.99989 0.50144 0.24260 1.00000
  Fe15 Fe 0.00011 0.49856 0.75740 1.00000
  Fe16 Fe 0.75382 0.24618 0.75000 1.00000
  Fe17 Fe 0.75086 0.75309 0.25011 1.00000
  Fe18 Fe 0.49962 0.50038 0.75000 1.00000
  Fe19 Fe 0.49726 0.74536 0.50073 1.00000
  Fe20 Fe 0.99705 0.74745 0.00162 1.00000
  Fe21 Fe 0.74745 0.99705 0.50162 1.00000
  Fe22 Fe 0.74536 0.49726 0.00073 1.00000
  Fe23 Fe 0.75309 0.75086 0.75011 1.00000
  Fe24 Fe 0.99806 0.25695 0.49886 1.00000
  Cu1 Cu 0.24925 0.49824 0.49802 1.00000
  Cu2 Cu 0.49824 0.24925 0.99802 1.00000
  Cu3 Cu 0.00099 0.99901 0.25000 1.00000
  Cu4 Cu 0.99901 0.00099 0.75000 1.00000
  Cu5 Cu 0.50176 0.75075 0.00198 1.00000
  Cu6 Cu 0.75075 0.50176 0.50198 1.00000
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