Navigation

HEAS Data Platform · Materials Science Database

Cs2PbAu

Alexandria ALEX

Alex-ID: agm005494016 · Space group: I-42d (#122)

Basic Information

Formula
Cs2PbAu
Alex-ID
agm005494016
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
486.17
ų
Cell a
9.7407
Å
Cell b
9.7407
Å
Cell c
9.7407
Å
α angle
94.71
°
β angle
94.71
°
γ angle
146.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PbAu
Cs
4.00 · 50.0%
Pb
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-0.1044
eV/atom
Corrected total energy
-18.2326
eV
Raw total energy
-18.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8544
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

CsPb CsAu

Computed at

2023-03-18 19:48:55.732283

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: agm005494016).

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 agm005494016
data_agm005494016
_cell_length_a     9.74074
_cell_length_b     9.74074
_cell_length_c     9.74074
_cell_angle_alpha  94.70963
_cell_angle_beta   94.70963
_cell_angle_gamma  146.69797
_cell_volume       486.16728
_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
  Cs1 Cs 0.71739 0.37500 0.84239 1.00000
  Cs2 Cs 0.53261 0.87500 0.15761 1.00000
  Cs3 Cs 0.12500 0.28261 0.65761 1.00000
  Cs4 Cs 0.62500 0.46739 0.34239 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
Get direct link