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V2FePt3

Alexandria ALEX

Alex-ID: agm019766967 · Space group: Cmmm (#65)

Basic Information

Formula
V2FePt3
Alex-ID
agm019766967
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.36
ų
Cell a
6.0796
Å
Cell b
6.0796
Å
Cell c
7.7072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FePt3
V
4.00 · 33.3%
Fe
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.4536
eV/atom
Corrected total energy
-95.3709
eV
Raw total energy
-95.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.9221
Total magnetisation
5.3885
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

VFePt2 VPt

Computed at

2024-12-20 17:35:38

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: agm019766967).

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 agm019766967
data_agm019766967
_cell_length_a     6.07955
_cell_length_b     6.07955
_cell_length_c     7.70721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.27063
_cell_volume       170.36021
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.33466 0.66534 0.50000 1.00000
  V4 V 0.66534 0.33466 0.50000 1.00000
  Fe1 Fe 0.33432 0.66568 0.00000 1.00000
  Fe2 Fe 0.66568 0.33432 0.00000 1.00000
  Pt1 Pt 0.83375 0.16625 0.74862 1.00000
  Pt2 Pt 0.50000 0.50000 0.24868 1.00000
  Pt3 Pt 0.16625 0.83375 0.25138 1.00000
  Pt4 Pt 0.83375 0.16625 0.25138 1.00000
  Pt5 Pt 0.16625 0.83375 0.74862 1.00000
  Pt6 Pt 0.50000 0.50000 0.75132 1.00000
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