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VH8Pt2Se

Alexandria ALEX

Alex-ID: agm007618148 · Space group: C2/m (#12)

Basic Information

Formula
VH8Pt2Se
Alex-ID
agm007618148
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.82
ų
Cell a
3.1233
Å
Cell b
4.9142
Å
Cell c
9.5059
Å
α angle
68.92
°
β angle
80.61
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH8Pt2Se
V
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-0.0120
eV/atom
Corrected total energy
-50.8472
eV
Raw total energy
-50.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
3.2188
Total magnetisation
2.7060
μB

Additional Information

Prototype ID

ABC2D8_1089_spg1

Decomposition

V(HSe)2 H10Pt VPt2 H3Pt

Computed at

2024-02-10 19:02:36

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: agm007618148).

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 agm007618148
data_agm007618148
_cell_length_a     3.12333
_cell_length_b     4.91420
_cell_length_c     9.50590
_cell_angle_alpha  68.92014
_cell_angle_beta   80.61291
_cell_angle_gamma  71.37882
_cell_volume       128.82032
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63370 0.40971 0.32666 1.00000
  H2 H 0.52155 0.83561 0.12463 1.00000
  H3 H 0.36630 0.59029 0.67334 1.00000
  H4 H 0.86598 0.08149 0.19127 1.00000
  H5 H 0.13402 0.91851 0.80873 1.00000
  H6 H 0.20093 0.38609 0.21539 1.00000
  H7 H 0.79907 0.61391 0.78461 1.00000
  H8 H 0.47845 0.16439 0.87537 1.00000
  Pt1 Pt 0.70584 0.45718 0.13676 1.00000
  Pt2 Pt 0.29416 0.54282 0.86324 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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