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VFe2Pt3

Alexandria ALEX

Alex-ID: agm018564154 · Space group: P2/m (#10)

Basic Information

Formula
VFe2Pt3
Alex-ID
agm018564154
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
169.60
ų
Cell a
4.6819
Å
Cell b
5.4478
Å
Cell c
6.6502
Å
α angle
90.00
°
β angle
89.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe2Pt3
V
2.00 · 16.7%
Fe
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.3569
eV/atom
Corrected total energy
-92.8989
eV
Raw total energy
-92.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.7849
Total magnetisation
10.5260
μB

Additional Information

Prototype ID

AB2C3_197_spg2

Decomposition

VFe3Pt4 VFePt2

Computed at

2024-10-26 07:46:07.249286

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: agm018564154).

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 agm018564154
data_agm018564154
_cell_length_a     4.68189
_cell_length_b     5.44775
_cell_length_c     6.65015
_cell_angle_alpha  90.00093
_cell_angle_beta   89.17106
_cell_angle_gamma  90.00043
_cell_volume       169.59948
_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 0.67729 0.99998 0.67334 1.00000
  V2 V 0.32271 0.00002 0.32666 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.67345 0.50007 0.66773 1.00000
  Fe4 Fe 0.32655 0.49993 0.33227 1.00000
  Pt1 Pt 0.17361 0.24972 0.66347 1.00000
  Pt2 Pt 0.49998 0.74958 0.00001 1.00000
  Pt3 Pt 0.82639 0.75028 0.33653 1.00000
  Pt4 Pt 0.17362 0.75031 0.66347 1.00000
  Pt5 Pt 0.82638 0.24969 0.33653 1.00000
  Pt6 Pt 0.50002 0.25042 0.99999 1.00000
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