Navigation

HEAS Data Platform · Materials Science Database

VGaPt2

Alexandria ALEX

Alex-ID: agm002901409 · Space group: I-42d (#122)

Basic Information

Formula
VGaPt2
Alex-ID
agm002901409
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
175.42
ų
Cell a
5.5282
Å
Cell b
5.5282
Å
Cell c
6.9445
Å
α angle
66.54
°
β angle
66.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaPt2
Pt
4.00 · 50.0%
Ga
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7358
eV/atom
Formation energy
0.1402
eV/atom
Corrected total energy
-47.5261
eV
Raw total energy
-47.5261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.2133
Total magnetisation
2.0981
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

GaPt VPt

Computed at

2020-06-29 02:14:56

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: agm002901409).

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 agm002901409
data_agm002901409
_cell_length_a     5.52825
_cell_length_b     5.52825
_cell_length_c     6.94447
_cell_angle_alpha  66.54478
_cell_angle_beta   66.54478
_cell_angle_gamma  90.00000
_cell_volume       175.41611
_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
  Pt1 Pt 0.61591 0.12500 0.25000 1.00000
  Pt2 Pt 0.13409 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.38409 0.75000 1.00000
  Pt4 Pt 0.87500 0.86591 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
Get direct link