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Ac3PdPt

Alexandria ALEX

Alex-ID: agm005744827 · Space group: C2/m (#12)

Basic Information

Formula
Ac3PdPt
Alex-ID
agm005744827
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.43
ų
Cell a
4.4924
Å
Cell b
11.4862
Å
Cell c
8.2446
Å
α angle
60.83
°
β angle
74.19
°
γ angle
78.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PdPt
Ac
6.00 · 60.0%
Pd
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.7736
eV/atom
Corrected total energy
-54.9479
eV
Raw total energy
-54.9479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
6.7565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6500_spg12

Decomposition

Ac7Pd3 Ac3Pt2 AcPd

Computed at

2023-07-05 10:34:59.879166

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: agm005744827).

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 agm005744827
data_agm005744827
_cell_length_a     4.49237
_cell_length_b     11.48624
_cell_length_c     8.24461
_cell_angle_alpha  60.83154
_cell_angle_beta   74.19032
_cell_angle_gamma  78.72290
_cell_volume       356.42588
_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 0.03195 0.19714 0.73896 1.00000
  Ac2 Ac 0.96805 0.80286 0.26104 1.00000
  Ac3 Ac 0.64147 0.49080 0.22625 1.00000
  Ac4 Ac 0.35853 0.50920 0.77375 1.00000
  Ac5 Ac 0.69175 0.86883 0.74768 1.00000
  Ac6 Ac 0.30825 0.13117 0.25232 1.00000
  Pd1 Pd 0.33335 0.81948 0.51381 1.00000
  Pd2 Pd 0.66665 0.18052 0.48619 1.00000
  Pt1 Pt 0.16570 0.67813 0.99048 1.00000
  Pt2 Pt 0.83430 0.32187 0.00952 1.00000
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