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Ac4PdPt2

Alexandria ALEX

Alex-ID: agm043136982 · Space group: I-42d (#122)

Basic Information

Formula
Ac4PdPt2
Alex-ID
agm043136982
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
431.56
ų
Cell a
8.2456
Å
Cell b
8.2456
Å
Cell c
8.2456
Å
α angle
109.29
°
β angle
109.29
°
γ angle
109.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PdPt2
Ac
8.00 · 57.1%
Pd
2.00 · 14.3%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.8942
eV/atom
Corrected total energy
-80.1248
eV
Raw total energy
-80.1248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Ac3Pt2 AcPd

Computed at

2024-10-25 21:50:02.627254

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: agm043136982).

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 agm043136982
data_agm043136982
_cell_length_a     8.24563
_cell_length_b     8.24563
_cell_length_c     8.24563
_cell_angle_alpha  109.29272
_cell_angle_beta   109.29272
_cell_angle_gamma  109.82881
_cell_volume       431.55617
_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
  Ac1 Ac 0.98782 0.62280 0.75003 1.00000
  Ac2 Ac 0.37723 0.12720 0.86502 1.00000
  Ac3 Ac 0.87277 0.23779 0.24997 1.00000
  Ac4 Ac 0.37720 0.12723 0.36502 1.00000
  Ac5 Ac 0.76221 0.01218 0.63498 1.00000
  Ac6 Ac 0.26218 0.51221 0.13498 1.00000
  Ac7 Ac 0.87280 0.73782 0.25003 1.00000
  Ac8 Ac 0.48779 0.62277 0.74997 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.49210 0.87500 0.11710 1.00000
  Pt2 Pt 0.75790 0.37500 0.88290 1.00000
  Pt3 Pt 0.12500 0.24210 0.61710 1.00000
  Pt4 Pt 0.62500 0.50790 0.38290 1.00000
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