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VFeCu

Alexandria ALEX

Alex-ID: agm005692671 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
VFeCu
Alex-ID
agm005692671
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
71.17
ų
Cell a
3.9732
Å
Cell b
2.7919
Å
Cell c
10.2512
Å
α angle
82.19
°
β angle
39.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFeCu
V
2.00 · 33.3%
Fe
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-43.4394
eV
Raw total energy
-43.4394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
2.8116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

V5Fe3 VFe3 Cu

Computed at

2023-06-19 13:37:50.994467

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: agm005692671).

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 agm005692671
data_agm005692671
_cell_length_a     3.97325
_cell_length_b     2.79192
_cell_length_c     10.25121
_cell_angle_alpha  82.19391
_cell_angle_beta   39.82462
_cell_angle_gamma  89.99644
_cell_volume       71.17313
_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
  V1 V 0.62941 0.05400 0.83959 1.00000
  V2 V 0.82472 0.23009 0.48880 1.00000
  Fe1 Fe 0.20664 0.57377 0.80090 1.00000
  Fe2 Fe 0.24777 0.71036 0.52748 1.00000
  Cu1 Cu 0.91652 0.37709 0.19411 1.00000
  Cu2 Cu 0.53651 0.90686 0.13423 1.00000
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