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Ac2Pd4Pt

Alexandria ALEX

Alex-ID: agm003465299 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Pd4Pt
Alex-ID
agm003465299
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.17
ų
Cell a
5.0141
Å
Cell b
5.0141
Å
Cell c
8.1383
Å
α angle
107.94
°
β angle
107.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pd4Pt
Ac
2.00 · 28.6%
Pd
4.00 · 57.1%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5448
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-37.0672
eV
Raw total energy
-37.0672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

Ac4Pd12Pt AcPt

Computed at

2022-02-18 18:23:24.176011

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: agm003465299).

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 agm003465299
data_agm003465299
_cell_length_a     5.01411
_cell_length_b     5.01411
_cell_length_c     8.13829
_cell_angle_alpha  107.94216
_cell_angle_beta   107.94216
_cell_angle_gamma  90.00000
_cell_volume       184.16944
_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 0.63499 0.63499 0.26999 1.00000
  Ac2 Ac 0.36501 0.36501 0.73001 1.00000
  Pd1 Pd 0.82272 0.82272 0.64543 1.00000
  Pd2 Pd 0.17728 0.17728 0.35457 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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