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CaPbAu6

Alexandria ALEX

Alex-ID: agm005806410 · Space group: Amm2 (#38)

Basic Information

Formula
CaPbAu6
Alex-ID
agm005806410
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
166.60
ų
Cell a
4.9486
Å
Cell b
5.9952
Å
Cell c
5.9952
Å
α angle
110.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPbAu6
Ca
1.00 · 12.5%
Pb
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-27.4674
eV
Raw total energy
-27.4674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
1.9475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

CaAu5 PbAu

Computed at

2023-07-24 16:46:59.697686

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: agm005806410).

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 agm005806410
data_agm005806410
_cell_length_a     4.94862
_cell_length_b     5.99524
_cell_length_c     5.99524
_cell_angle_alpha  110.50239
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.60152
_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 0.00000 0.10972 0.89028 1.00000
  Pb1 Pb 0.50000 0.39060 0.60940 1.00000
  Au1 Au 0.00000 0.04865 0.37469 1.00000
  Au2 Au 0.00000 0.62531 0.95135 1.00000
  Au3 Au 0.00000 0.57302 0.42698 1.00000
  Au4 Au 0.50000 0.44517 0.12166 1.00000
  Au5 Au 0.50000 0.87834 0.55483 1.00000
  Au6 Au 0.50000 0.92886 0.07114 1.00000
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