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V2H8Pt3

Alexandria ALEX

Alex-ID: agm006380975 · Space group: P2/m (#10)

Basic Information

Formula
V2H8Pt3
Alex-ID
agm006380975
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
127.80
ų
Cell a
2.6837
Å
Cell b
4.8270
Å
Cell c
9.8670
Å
α angle
91.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2H8Pt3
V
2.00 · 15.4%
H
8.00 · 61.5%
Pt
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-62.4417
eV
Raw total energy
-62.4417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
4.2758
Total magnetisation
1.7784
μB

Additional Information

Prototype ID

A2B3C8_489_spg10

Decomposition

H10Pt VH2 VPt2

Computed at

2024-02-25 05:24:33

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: agm006380975).

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 agm006380975
data_agm006380975
_cell_length_a     2.68369
_cell_length_b     4.82696
_cell_length_c     9.86702
_cell_angle_alpha  91.02593
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.79740
_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 0.50000 0.65519 0.75599 1.00000
  V2 V 0.50000 0.34481 0.24401 1.00000
  H1 H 0.00000 0.19684 0.13420 1.00000
  H2 H 0.00000 0.80316 0.86580 1.00000
  H3 H 0.00000 0.68492 0.59059 1.00000
  H4 H 0.00000 0.31508 0.40941 1.00000
  H5 H 0.50000 0.65962 0.11353 1.00000
  H6 H 0.50000 0.03616 0.68920 1.00000
  H7 H 0.50000 0.96384 0.31080 1.00000
  H8 H 0.50000 0.34038 0.88647 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.17320 0.79352 1.00000
  Pt3 Pt 0.00000 0.82680 0.20648 1.00000
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