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Ac3Pt3Pb

Alexandria ALEX

Alex-ID: agm003546292 · Space group: P6_3/m (#176)

Basic Information

Formula
Ac3Pt3Pb
Alex-ID
agm003546292
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
460.86
ų
Cell a
6.0735
Å
Cell b
9.3605
Å
Cell c
9.3605
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pt3Pb
Ac
6.00 · 42.9%
Pt
6.00 · 42.9%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
-0.8303
eV/atom
Corrected total energy
-80.2202
eV
Raw total energy
-80.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
10.5631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ac2Pt2Pb AcPt

Computed at

2022-04-04 04:21:16.696044

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: agm003546292).

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 agm003546292
data_agm003546292
_cell_length_a     6.07349
_cell_length_b     9.36048
_cell_length_c     9.36048
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.85569
_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 0.75000 0.69569 0.65037 1.00000
  Ac2 Ac 0.75000 0.34963 0.04533 1.00000
  Ac3 Ac 0.75000 0.95467 0.30431 1.00000
  Ac4 Ac 0.25000 0.30431 0.34963 1.00000
  Ac5 Ac 0.25000 0.65037 0.95467 1.00000
  Ac6 Ac 0.25000 0.04533 0.69569 1.00000
  Pt1 Pt 0.25000 0.68246 0.64208 1.00000
  Pt2 Pt 0.25000 0.35792 0.04039 1.00000
  Pt3 Pt 0.25000 0.95961 0.31754 1.00000
  Pt4 Pt 0.75000 0.31754 0.35792 1.00000
  Pt5 Pt 0.75000 0.64208 0.95961 1.00000
  Pt6 Pt 0.75000 0.04039 0.68246 1.00000
  Pb1 Pb 0.25000 0.66667 0.33333 1.00000
  Pb2 Pb 0.75000 0.33333 0.66667 1.00000
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