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VPt9

Alexandria ALEX

Alex-ID: agm050930393 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
VPt9
Alex-ID
agm050930393
Elements
2
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
307.57
ų
Cell a
3.9103
Å
Cell b
8.8683
Å
Cell c
8.8696
Å
α angle
89.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPt9
V
2.00 · 10.0%
Pt
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-131.7847
eV
Raw total energy
-131.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_115_spg11

Decomposition

VPt8 Pt

Computed at

2024-11-13 22:33:43.897109

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: agm050930393).

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 agm050930393
data_agm050930393
_cell_length_a     3.91026
_cell_length_b     8.86825
_cell_length_c     8.86965
_cell_angle_alpha  89.78389
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.57187
_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 0.25000 0.30261 0.84940 1.00000
  V2 V 0.75000 0.69739 0.15060 1.00000
  Pt1 Pt 0.25000 0.88994 0.05310 1.00000
  Pt2 Pt 0.75000 0.11006 0.94690 1.00000
  Pt3 Pt 0.25000 0.79548 0.34190 1.00000
  Pt4 Pt 0.75000 0.20452 0.65810 1.00000
  Pt5 Pt 0.25000 0.39714 0.55137 1.00000
  Pt6 Pt 0.75000 0.60286 0.44863 1.00000
  Pt7 Pt 0.25000 0.50851 0.24790 1.00000
  Pt8 Pt 0.75000 0.49149 0.75210 1.00000
  Pt9 Pt 0.25000 0.59692 0.95279 1.00000
  Pt10 Pt 0.75000 0.40308 0.04721 1.00000
  Pt11 Pt 0.25000 0.00616 0.75962 1.00000
  Pt12 Pt 0.75000 0.99384 0.24038 1.00000
  Pt13 Pt 0.25000 0.70419 0.64906 1.00000
  Pt14 Pt 0.75000 0.29581 0.35094 1.00000
  Pt15 Pt 0.25000 0.20525 0.14289 1.00000
  Pt16 Pt 0.75000 0.79475 0.85711 1.00000
  Pt17 Pt 0.25000 0.09370 0.44753 1.00000
  Pt18 Pt 0.75000 0.90630 0.55247 1.00000
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