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Ac3Sn2(Pt2Pb)2

Alexandria ALEX

Alex-ID: agm004487889 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3Sn2(Pt2Pb)2
Alex-ID
agm004487889
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
296.07
ų
Cell a
4.8469
Å
Cell b
4.8469
Å
Cell c
14.5524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sn2(Pt2Pb)2
Ac
3.00 · 27.3%
Sn
2.00 · 18.2%
Pt
4.00 · 36.4%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.8220
eV/atom
Corrected total energy
-61.1422
eV
Raw total energy
-61.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_38_spg164

Decomposition

Pb Ac2Pt2Pb Ac(SnPt)2

Computed at

2022-06-18 06:40:24.450148

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: agm004487889).

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 agm004487889
data_agm004487889
_cell_length_a     4.84690
_cell_length_b     4.84690
_cell_length_c     14.55239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       296.06852
_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 0.00000 0.00000 0.72305 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.27695 1.00000
  Sn1 Sn 0.66667 0.33333 0.84703 1.00000
  Sn2 Sn 0.33333 0.66667 0.15297 1.00000
  Pt1 Pt 0.66667 0.33333 0.13218 1.00000
  Pt2 Pt 0.33333 0.66667 0.86782 1.00000
  Pt3 Pt 0.66667 0.33333 0.63801 1.00000
  Pt4 Pt 0.33333 0.66667 0.36199 1.00000
  Pb1 Pb 0.66667 0.33333 0.44089 1.00000
  Pb2 Pb 0.33333 0.66667 0.55911 1.00000
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