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VFePt4

Alexandria ALEX

Alex-ID: agm069211302 · Space group: Cmmm (#65)

Basic Information

Formula
VFePt4
Alex-ID
agm069211302
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.00
ų
Cell a
6.1273
Å
Cell b
6.1273
Å
Cell c
3.9134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFePt4
V
1.00 · 16.7%
Fe
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3888
eV/atom
Corrected total energy
-44.2659
eV
Raw total energy
-44.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.2319
Total magnetisation
2.2027
μB

Additional Information

Prototype ID

ABC4_514_spg6

Decomposition

VFePt4

Computed at

2024-12-30 05:44:48

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: agm069211302).

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 agm069211302
data_agm069211302
_cell_length_a     6.12734
_cell_length_b     6.12734
_cell_length_c     3.91341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20655
_cell_volume       87.99877
_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 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.34254 0.65746 0.00000 1.00000
  Pt2 Pt 0.65746 0.34254 0.00000 1.00000
  Pt3 Pt 0.84496 0.15504 0.50000 1.00000
  Pt4 Pt 0.15504 0.84496 0.50000 1.00000
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