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V4H10Pt

Alexandria ALEX

Alex-ID: agm006509587 · Space group: I4/m (#87)

Basic Information

Formula
V4H10Pt
Alex-ID
agm006509587
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
97.18
ų
Cell a
5.2198
Å
Cell b
5.2198
Å
Cell c
5.2198
Å
α angle
99.73
°
β angle
99.73
°
γ angle
131.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4H10Pt
V
4.00 · 26.7%
H
10.00 · 66.7%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-77.3491
eV
Raw total energy
-77.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
7.4637
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

H10Pt VH2 VPt2

Computed at

2024-02-26 10:34:03

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: agm006509587).

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 agm006509587
data_agm006509587
_cell_length_a     5.21980
_cell_length_b     5.21980
_cell_length_c     5.21980
_cell_angle_alpha  99.73151
_cell_angle_beta   99.73151
_cell_angle_gamma  131.44778
_cell_volume       97.17613
_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 0.19668 0.59222 0.78889 1.00000
  V2 V 0.40778 0.19668 0.60446 1.00000
  V3 V 0.59222 0.80332 0.39554 1.00000
  V4 V 0.80332 0.40778 0.21111 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.47802 0.37598 0.32236 1.00000
  H3 H 0.62402 0.94637 0.10204 1.00000
  H4 H 0.84433 0.52198 0.89796 1.00000
  H5 H 0.05363 0.15567 0.67764 1.00000
  H6 H 0.52198 0.62402 0.67764 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.94637 0.84433 0.32236 1.00000
  H9 H 0.15567 0.47802 0.10204 1.00000
  H10 H 0.37598 0.05363 0.89796 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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