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VAgPdPt5

Alexandria ALEX

Alex-ID: agm079106771 · Space group: P4/mmm (#123)

Basic Information

Formula
VAgPdPt5
Alex-ID
agm079106771
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.70
ų
Cell a
3.9535
Å
Cell b
3.9535
Å
Cell c
7.9142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VAgPdPt5
V
1.00 · 12.5%
Ag
1.00 · 12.5%
Pd
1.00 · 12.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-49.6509
eV
Raw total energy
-49.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_505_spg123

Decomposition

AgPd VPt5

Computed at

2025-01-10 09:26:28

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: agm079106771).

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 agm079106771
data_agm079106771
_cell_length_a     3.95350
_cell_length_b     3.95350
_cell_length_c     7.91417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.70004
_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
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.26457 1.00000
  Pt2 Pt 0.50000 0.00000 0.73543 1.00000
  Pt3 Pt 0.00000 0.50000 0.26457 1.00000
  Pt4 Pt 0.00000 0.50000 0.73543 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
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