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TaV2Pt3

Alexandria ALEX

Alex-ID: agm034381636 · Space group: C2/m (#12)

Basic Information

Formula
TaV2Pt3
Alex-ID
agm034381636
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.24
ų
Cell a
4.8587
Å
Cell b
4.8587
Å
Cell c
5.5929
Å
α angle
71.52
°
β angle
108.48
°
γ angle
133.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaV2Pt3
Ta
1.00 · 16.7%
V
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.5816
eV/atom
Corrected total energy
-51.8438
eV
Raw total energy
-51.8438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8788
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

TaPt2 V3Pt VPt

Computed at

2025-04-13 17:56:56

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: agm034381636).

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 agm034381636
data_agm034381636
_cell_length_a     4.85868
_cell_length_b     4.85868
_cell_length_c     5.59286
_cell_angle_alpha  71.52240
_cell_angle_beta   108.47760
_cell_angle_gamma  133.25943
_cell_volume       90.23875
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  V1 V 0.32510 0.67490 0.64717 1.00000
  V2 V 0.67490 0.32510 0.35283 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.33309 0.66691 0.16923 1.00000
  Pt3 Pt 0.66691 0.33309 0.83077 1.00000
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