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AgPt6

Alexandria ALEX

Alex-ID: agm005404757 · Space group: Im-3m (#229)

Basic Information

Formula
AgPt6
Alex-ID
agm005404757
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
173.69
ų
Cell a
6.0879
Å
Cell b
6.0879
Å
Cell c
6.0879
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPt6
Ag
1.00 · 14.3%
Pt
6.00 · 85.7%

Energy & Stability

Energy above hull
0.8912
eV/atom
Formation energy
0.8825
eV/atom
Corrected total energy
-33.2021
eV
Raw total energy
-33.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
8.2381
Total magnetisation
2.3103
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Ag3Pt2 Pt

Computed at

2022-12-15 15:35:42.663400

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: agm005404757).

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 agm005404757
data_agm005404757
_cell_length_a     6.08786
_cell_length_b     6.08786
_cell_length_c     6.08786
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       173.68857
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.50000 0.75000 0.25000 1.00000
  Pt3 Pt 0.25000 0.50000 0.75000 1.00000
  Pt4 Pt 0.75000 0.25000 0.50000 1.00000
  Pt5 Pt 0.50000 0.25000 0.75000 1.00000
  Pt6 Pt 0.75000 0.50000 0.25000 1.00000
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