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LiAs3(Pt6Pb)2

Alexandria ALEX

Alex-ID: agm004495656 · Space group: R-3m (#166)

Basic Information

Formula
LiAs3(Pt6Pb)2
Alex-ID
agm004495656
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.54
ų
Cell a
7.6323
Å
Cell b
7.6323
Å
Cell c
7.6323
Å
α angle
65.44
°
β angle
65.44
°
γ angle
65.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAs3(Pt6Pb)2
Li
1.00 · 5.6%
As
3.00 · 16.7%
Pt
12.00 · 66.7%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-0.0385
eV/atom
Corrected total energy
-97.0292
eV
Raw total energy
-97.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

LiPt3 As2Pt Pt PtPb

Computed at

2022-06-20 06:35:25.943071

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: agm004495656).

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 agm004495656
data_agm004495656
_cell_length_a     7.63225
_cell_length_b     7.63225
_cell_length_c     7.63225
_cell_angle_alpha  65.43580
_cell_angle_beta   65.43580
_cell_angle_gamma  65.43580
_cell_volume       351.54368
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.37045 0.37045 0.88250 1.00000
  Pt2 Pt 0.86189 0.86189 0.37363 1.00000
  Pt3 Pt 0.37363 0.86189 0.86189 1.00000
  Pt4 Pt 0.88250 0.37045 0.37045 1.00000
  Pt5 Pt 0.86189 0.37363 0.86189 1.00000
  Pt6 Pt 0.37045 0.88250 0.37045 1.00000
  Pt7 Pt 0.62955 0.62955 0.11750 1.00000
  Pt8 Pt 0.13811 0.13811 0.62637 1.00000
  Pt9 Pt 0.62637 0.13811 0.13811 1.00000
  Pt10 Pt 0.11750 0.62955 0.62955 1.00000
  Pt11 Pt 0.13811 0.62637 0.13811 1.00000
  Pt12 Pt 0.62955 0.11750 0.62955 1.00000
  Pb1 Pb 0.61620 0.61620 0.61620 1.00000
  Pb2 Pb 0.38380 0.38380 0.38380 1.00000
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