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Ag14PdPt

Alexandria ALEX

Alex-ID: agm005808372 · Space group: Amm2 (#38)

Basic Information

Formula
Ag14PdPt
Alex-ID
agm005808372
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
281.04
ų
Cell a
5.7750
Å
Cell b
5.7750
Å
Cell c
9.5966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag14PdPt
Ag
14.00 · 87.5%
Pd
1.00 · 6.3%
Pt
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-50.8312
eV
Raw total energy
-50.8312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
7.6772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Ag3Pd Ag Ag3Pt2

Computed at

2023-07-19 01:23:24.869994

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: agm005808372).

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 agm005808372
data_agm005808372
_cell_length_a     5.77500
_cell_length_b     5.77500
_cell_length_c     9.59662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.58502
_cell_volume       281.04127
_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 0.20465 0.79535 0.00000 1.00000
  Ag2 Ag 0.70446 0.29554 0.00000 1.00000
  Ag3 Ag 0.04590 0.45311 0.50000 1.00000
  Ag4 Ag 0.20497 0.29546 0.00000 1.00000
  Ag5 Ag 0.54689 0.95410 0.50000 1.00000
  Ag6 Ag 0.70454 0.79503 0.00000 1.00000
  Ag7 Ag 0.37402 0.12640 0.74518 1.00000
  Ag8 Ag 0.37402 0.12640 0.25482 1.00000
  Ag9 Ag 0.87360 0.62598 0.74518 1.00000
  Ag10 Ag 0.87360 0.62598 0.25482 1.00000
  Ag11 Ag 0.37542 0.62458 0.74776 1.00000
  Ag12 Ag 0.37542 0.62458 0.25224 1.00000
  Ag13 Ag 0.87543 0.12457 0.74909 1.00000
  Ag14 Ag 0.87543 0.12457 0.25091 1.00000
  Pd1 Pd 0.04587 0.95413 0.50000 1.00000
  Pt1 Pt 0.54577 0.45423 0.50000 1.00000
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