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AlVPt

Alexandria ALEX

Alex-ID: agm002197871 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
AlVPt
Alex-ID
agm002197871
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
139.63
ų
Cell a
3.7445
Å
Cell b
6.5619
Å
Cell c
6.5619
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlVPt
Al
3.00 · 33.3%
Pt
3.00 · 33.3%
V
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2875
eV/atom
Formation energy
-0.4499
eV/atom
Corrected total energy
-60.9052
eV
Raw total energy
-60.9052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3453
Total magnetisation
1.9453
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Al3Pt2 V3Pt

Computed at

2018-07-06 06:35:55

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: agm002197871).

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 agm002197871
data_agm002197871
_cell_length_a     3.74448
_cell_length_b     6.56186
_cell_length_c     6.56186
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.62927
_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
  Al1 Al 0.50000 0.26005 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.26005 1.00000
  Al3 Al 0.50000 0.73995 0.73995 1.00000
  Pt1 Pt 0.50000 0.33333 0.66667 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.66667 0.33333 1.00000
  V1 V 0.00000 0.40747 0.40747 1.00000
  V2 V 0.00000 0.59253 0.00000 1.00000
  V3 V 0.00000 0.00000 0.59253 1.00000
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