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V3Fe3Pt

Alexandria ALEX

Alex-ID: agm005990424 · Space group: Cmmm (#65)

Basic Information

Formula
V3Fe3Pt
Alex-ID
agm005990424
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.93
ų
Cell a
5.7127
Å
Cell b
5.7127
Å
Cell c
5.4940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Fe3Pt
V
6.00 · 42.9%
Fe
6.00 · 42.9%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2602
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-117.8304
eV
Raw total energy
-117.8304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
11.7280
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

VFe3 V3Pt VPt

Computed at

2023-08-06 20:55:16.023007

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: agm005990424).

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 agm005990424
data_agm005990424
_cell_length_a     5.71265
_cell_length_b     5.71265
_cell_length_c     5.49398
_cell_angle_alpha  89.99986
_cell_angle_beta   89.99986
_cell_angle_gamma  93.65453
_cell_volume       178.92803
_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 0.24714 0.24714 0.50000 1.00000
  V2 V 0.27769 0.72231 0.50000 1.00000
  V3 V 0.72231 0.27769 0.50000 1.00000
  V4 V 0.23136 0.76864 0.00000 1.00000
  V5 V 0.76864 0.23136 1.00000 1.00000
  V6 V 0.75286 0.75286 0.50000 1.00000
  Fe1 Fe 1.00000 1.00000 0.74676 1.00000
  Fe2 Fe 0.50000 0.00000 0.26006 1.00000
  Fe3 Fe 0.00000 0.50000 0.26006 1.00000
  Fe4 Fe 0.50000 1.00000 0.73994 1.00000
  Fe5 Fe 1.00000 0.50000 0.73994 1.00000
  Fe6 Fe 0.00000 0.00000 0.25324 1.00000
  Pt1 Pt 0.32722 0.32722 0.99999 1.00000
  Pt2 Pt 0.67278 0.67278 0.00001 1.00000
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