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VIn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007408664 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
VIn(H4Pt)2
Alex-ID
agm007408664
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.88
ų
Cell a
4.5887
Å
Cell b
4.6056
Å
Cell c
6.7677
Å
α angle
93.88
°
β angle
86.63
°
γ angle
104.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIn(H4Pt)2
V
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.0584
eV/atom
Corrected total energy
-50.6833
eV
Raw total energy
-50.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
4.4041
Total magnetisation
2.3033
μB

Additional Information

Prototype ID

ABC2D8_1617_spg12

Decomposition

In2Pt3 H10Pt VH2 InPt

Computed at

2024-02-08 03:18:56

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: agm007408664).

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 agm007408664
data_agm007408664
_cell_length_a     4.58866
_cell_length_b     4.60556
_cell_length_c     6.76774
_cell_angle_alpha  93.87812
_cell_angle_beta   86.62823
_cell_angle_gamma  104.72299
_cell_volume       137.88380
_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 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75672 0.57225 0.24173 1.00000
  H2 H 0.64763 0.13326 0.37767 1.00000
  H3 H 0.24328 0.42775 0.75827 1.00000
  H4 H 0.68638 0.40389 0.74912 1.00000
  H5 H 0.31362 0.59611 0.25088 1.00000
  H6 H 0.18946 0.14775 0.38699 1.00000
  H7 H 0.81054 0.85225 0.61301 1.00000
  H8 H 0.35237 0.86674 0.62233 1.00000
  Pt1 Pt 0.98031 0.36367 0.31342 1.00000
  Pt2 Pt 0.01969 0.63633 0.68658 1.00000
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