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Ac2Pd5Pt

Alexandria ALEX

Alex-ID: agm006019694 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Pd5Pt
Alex-ID
agm006019694
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.62
ų
Cell a
6.1063
Å
Cell b
6.1062
Å
Cell c
6.1002
Å
α angle
59.94
°
β angle
59.94
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pd5Pt
Ac
2.00 · 25.0%
Pd
5.00 · 62.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.7433
eV/atom
Corrected total energy
-46.2156
eV
Raw total energy
-46.2156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
1.4702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Ac4Pd12Pt Ac3Pd2Pt7 AcPt

Computed at

2023-09-03 12:32:54

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: agm006019694).

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 agm006019694
data_agm006019694
_cell_length_a     6.10628
_cell_length_b     6.10619
_cell_length_c     6.10019
_cell_angle_alpha  59.94099
_cell_angle_beta   59.94047
_cell_angle_gamma  89.94387
_cell_volume       160.62329
_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 0.15295 0.65286 0.69416 1.00000
  Ac2 Ac 0.65282 0.15292 0.69424 1.00000
  Pd1 Pd 0.65312 0.65309 0.19414 1.00000
  Pd2 Pd 0.65309 0.15267 0.19425 1.00000
  Pd3 Pd 0.15264 0.65306 0.19426 1.00000
  Pd4 Pd 0.15270 0.15273 0.19428 1.00000
  Pd5 Pd 0.65252 0.65252 0.69502 1.00000
  Pt1 Pt 0.15316 0.15315 0.69366 1.00000
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