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Ca2PbAu4

Alexandria ALEX

Alex-ID: agm006014258 · Space group: Fmmm (#69)

Basic Information

Formula
Ca2PbAu4
Alex-ID
agm006014258
Elements
3
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
214.78
ų
Cell a
5.5814
Å
Cell b
5.5814
Å
Cell c
9.2940
Å
α angle
116.77
°
β angle
116.77
°
γ angle
60.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PbAu4
Pb
1.00 · 14.3%
Ca
2.00 · 28.6%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3192
eV/atom
Formation energy
-0.2894
eV/atom
Corrected total energy
-22.8477
eV
Raw total energy
-22.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
3.1309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2674_spg69

Decomposition

CaAu2 Pb

Computed at

2023-09-03 00:17:13

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: agm006014258).

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 agm006014258
data_agm006014258
_cell_length_a     5.58137
_cell_length_b     5.58137
_cell_length_c     9.29402
_cell_angle_alpha  116.77395
_cell_angle_beta   116.77405
_cell_angle_gamma  60.36404
_cell_volume       214.77919
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.62100 0.62100 0.24134 1.00000
  Ca2 Ca 0.37900 0.37900 0.75866 1.00000
  Au1 Au 0.80368 0.80368 0.60805 1.00000
  Au2 Au 0.19632 0.19632 0.39195 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
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