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Ca8PtPb6

Alexandria ALEX

Alex-ID: agm072357571 · Space group: R-3 (#148)

Basic Information

Formula
Ca8PtPb6
Alex-ID
agm072357571
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
492.36
ų
Cell a
8.2001
Å
Cell b
8.2001
Å
Cell c
8.2001
Å
α angle
73.18
°
β angle
73.18
°
γ angle
73.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8PtPb6
Ca
8.00 · 53.3%
Pt
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.4535
eV/atom
Corrected total energy
-51.1574
eV
Raw total energy
-51.1574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
14.3581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_46_spg148

Decomposition

Ca3PtPb CaPb

Computed at

2024-10-05 12:29:50.829967

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: agm072357571).

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 agm072357571
data_agm072357571
_cell_length_a     8.20009
_cell_length_b     8.20009
_cell_length_c     8.20009
_cell_angle_alpha  73.18432
_cell_angle_beta   73.18432
_cell_angle_gamma  73.18432
_cell_volume       492.35799
_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
  Ca1 Ca 0.29998 0.29998 0.29998 1.00000
  Ca2 Ca 0.70002 0.70002 0.70002 1.00000
  Ca3 Ca 0.84701 0.08297 0.33247 1.00000
  Ca4 Ca 0.33247 0.84701 0.08297 1.00000
  Ca5 Ca 0.08297 0.33247 0.84701 1.00000
  Ca6 Ca 0.15299 0.91703 0.66753 1.00000
  Ca7 Ca 0.66753 0.15299 0.91703 1.00000
  Ca8 Ca 0.91703 0.66753 0.15299 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.11461 0.64845 0.47043 1.00000
  Pb2 Pb 0.47043 0.11461 0.64845 1.00000
  Pb3 Pb 0.64845 0.47043 0.11461 1.00000
  Pb4 Pb 0.88539 0.35155 0.52957 1.00000
  Pb5 Pb 0.52957 0.88539 0.35155 1.00000
  Pb6 Pb 0.35155 0.52957 0.88539 1.00000
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