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V5Cr(FePt)2

Alexandria ALEX

Alex-ID: agm005132532 · Space group: P4/mbm (#127)

Basic Information

Formula
V5Cr(FePt)2
Alex-ID
agm005132532
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
265.77
ų
Cell a
2.8796
Å
Cell b
9.6070
Å
Cell c
9.6070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Cr(FePt)2
V
10.00 · 50.0%
Cr
2.00 · 10.0%
Fe
4.00 · 20.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2836
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-169.4471
eV
Raw total energy
-169.4471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.9400
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

VFe3 VCr5 V3Pt VPt

Computed at

2022-07-15 06:14:00.485922

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: agm005132532).

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 agm005132532
data_agm005132532
_cell_length_a     2.87955
_cell_length_b     9.60700
_cell_length_c     9.60700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.76660
_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 0.50000 0.19185 0.06572 1.00000
  V2 V 0.50000 0.80815 0.93428 1.00000
  V3 V 0.50000 0.06572 0.80815 1.00000
  V4 V 0.50000 0.69185 0.43428 1.00000
  V5 V 0.50000 0.93428 0.19185 1.00000
  V6 V 0.50000 0.30815 0.56572 1.00000
  V7 V 0.50000 0.56572 0.69185 1.00000
  V8 V 0.50000 0.43428 0.30815 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.12881 0.62881 1.00000
  Fe2 Fe 0.00000 0.87119 0.37119 1.00000
  Fe3 Fe 0.00000 0.62881 0.87119 1.00000
  Fe4 Fe 0.00000 0.37119 0.12881 1.00000
  Pt1 Pt 0.00000 0.67344 0.17344 1.00000
  Pt2 Pt 0.00000 0.32656 0.82656 1.00000
  Pt3 Pt 0.00000 0.17344 0.32656 1.00000
  Pt4 Pt 0.00000 0.82656 0.67344 1.00000
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