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Ca(Pb2Au)4

Alexandria ALEX

Alex-ID: agm097569050 · Space group: Pm (#6)

Basic Information

Formula
Ca(Pb2Au)4
Alex-ID
agm097569050
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
364.77
ų
Cell a
4.5607
Å
Cell b
9.2930
Å
Cell c
10.4637
Å
α angle
55.34
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Pb2Au)4
Ca
1.00 · 7.7%
Pb
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.1410
eV/atom
Corrected total energy
-46.6112
eV
Raw total energy
-46.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.9068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_845_spg1

Decomposition

Pb2Au CaAu2 Pb

Computed at

2025-06-07 05:46:36

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: agm097569050).

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 agm097569050
data_agm097569050
_cell_length_a     4.56069
_cell_length_b     9.29301
_cell_length_c     10.46368
_cell_angle_alpha  55.33708
_cell_angle_beta   90.00753
_cell_angle_gamma  90.00513
_cell_volume       364.76570
_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 0.73112 0.21119 0.96799 1.00000
  Pb1 Pb 0.73060 0.08610 0.33322 1.00000
  Pb2 Pb 0.73071 0.76159 0.10656 1.00000
  Pb3 Pb 0.73074 0.67442 0.66200 1.00000
  Pb4 Pb 0.73080 0.08790 0.67054 1.00000
  Pb5 Pb 0.23062 0.80843 0.32801 1.00000
  Pb6 Pb 0.23070 0.37287 0.33744 1.00000
  Pb7 Pb 0.23081 0.38398 0.67045 1.00000
  Pb8 Pb 0.23077 0.68373 0.90239 1.00000
  Au1 Au 0.23088 0.00875 0.94066 1.00000
  Au2 Au 0.73077 0.45257 0.07499 1.00000
  Au3 Au 0.73076 0.51390 0.45025 1.00000
  Au4 Au 0.23073 0.95456 0.55551 1.00000
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