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VH4Pt

Alexandria ALEX

Alex-ID: agm006642876 · Space group: P1 (#1)

Basic Information

Formula
VH4Pt
Alex-ID
agm006642876
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.18
ų
Cell a
5.2899
Å
Cell b
5.2987
Å
Cell c
5.8850
Å
α angle
107.58
°
β angle
81.26
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH4Pt
V
3.00 · 16.7%
H
12.00 · 66.7%
Pt
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-85.9781
eV
Raw total energy
-85.9781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
6.8145
Total magnetisation
1.0597
μB

Additional Information

Prototype ID

ABC4_4767_spg1

Decomposition

H10Pt VH2 VPt2

Computed at

2025-04-29 17:18:06

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: agm006642876).

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 agm006642876
data_agm006642876
_cell_length_a     5.28989
_cell_length_b     5.29866
_cell_length_c     5.88502
_cell_angle_alpha  107.57713
_cell_angle_beta   81.25880
_cell_angle_gamma  120.00453
_cell_volume       136.17762
_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 0.68079 0.34403 0.08641 1.00000
  V2 V 0.33246 0.68968 0.08752 1.00000
  V3 V 0.98653 0.99837 0.08562 1.00000
  H1 H 0.99674 0.24638 0.48040 1.00000
  H2 H 0.65317 0.63334 0.99984 1.00000
  H3 H 0.64214 0.23493 0.77419 1.00000
  H4 H 0.99997 0.63851 0.96799 1.00000
  H5 H 0.00745 0.91535 0.77205 1.00000
  H6 H 0.34939 0.56520 0.77183 1.00000
  H7 H 0.22487 0.70150 0.47771 1.00000
  H8 H 0.33738 0.36150 0.13842 1.00000
  H9 H 0.33396 0.99568 0.99846 1.00000
  H10 H 0.01396 0.32016 0.01504 1.00000
  H11 H 0.66585 0.97298 0.97549 1.00000
  H12 H 0.77652 0.47153 0.46916 1.00000
  Pt1 Pt 0.61607 0.08633 0.46489 1.00000
  Pt2 Pt 0.99998 0.85332 0.46404 1.00000
  Pt3 Pt 0.38276 0.47122 0.47095 1.00000
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