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V4Fe2Cu

Alexandria ALEX

Alex-ID: agm013036153 · Space group: P-1 (#2)

Basic Information

Formula
V4Fe2Cu
Alex-ID
agm013036153
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
86.75
ų
Cell a
2.4936
Å
Cell b
6.4345
Å
Cell c
6.3418
Å
α angle
119.18
°
β angle
98.26
°
γ angle
94.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Fe2Cu
V
4.00 · 57.1%
Fe
2.00 · 28.6%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-57.5445
eV
Raw total energy
-57.5445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.5582
Total magnetisation
2.1740
μB

Additional Information

Prototype ID

AB2C4_3601_spg2

Decomposition

V2Fe Cu

Computed at

2024-06-28 05:29:42.940779

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: agm013036153).

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 agm013036153
data_agm013036153
_cell_length_a     2.49362
_cell_length_b     6.43449
_cell_length_c     6.34185
_cell_angle_alpha  119.18200
_cell_angle_beta   98.25781
_cell_angle_gamma  94.02320
_cell_volume       86.75469
_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 0.30403 0.15159 0.72225 1.00000
  V2 V 0.69597 0.84841 0.27775 1.00000
  V3 V 0.41141 0.70887 0.57687 1.00000
  V4 V 0.58859 0.29113 0.42313 1.00000
  Fe1 Fe 0.85683 0.44117 0.15088 1.00000
  Fe2 Fe 0.14317 0.55883 0.84912 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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