Navigation

HEAS Data Platform · Materials Science Database

V(H3Pt)2

Alexandria ALEX

Alex-ID: agm097436640 · Space group: Pm (#6)

Basic Information

Formula
V(H3Pt)2
Alex-ID
agm097436640
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
72.07
ų
Cell a
3.5557
Å
Cell b
2.9740
Å
Cell c
6.8184
Å
α angle
90.07
°
β angle
88.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(H3Pt)2
V
1.00 · 11.1%
H
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-0.0160
eV/atom
Corrected total energy
-40.8775
eV
Raw total energy
-40.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3073_spg38

Decomposition

H10Pt VH2 VPt2

Computed at

2025-04-07 00:01:56

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: agm097436640).

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 agm097436640
data_agm097436640
_cell_length_a     3.55573
_cell_length_b     2.97402
_cell_length_c     6.81841
_cell_angle_alpha  90.06640
_cell_angle_beta   88.37537
_cell_angle_gamma  90.00110
_cell_volume       72.07437
_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 0.54041 0.38907 0.80224 1.00000
  H1 H 0.51654 0.88971 0.01979 1.00000
  H2 H 0.55462 0.38879 0.50224 1.00000
  H3 H 0.56285 0.88877 0.67694 1.00000
  H4 H 0.24362 0.88881 0.36631 1.00000
  H5 H 0.04852 0.38645 0.71012 1.00000
  H6 H 0.95905 0.38989 0.19712 1.00000
  Pt1 Pt 0.01498 0.88962 0.02501 1.00000
  Pt2 Pt 0.05941 0.38889 0.45023 1.00000
Get direct link