Navigation

HEAS Data Platform · Materials Science Database

Cs2Pb2Au3

Alexandria ALEX

Alex-ID: agm003308043 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Pb2Au3
Alex-ID
agm003308043
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.29
ų
Cell a
4.9715
Å
Cell b
7.5766
Å
Cell c
7.1800
Å
α angle
98.85
°
β angle
110.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pb2Au3
Cs
2.00 · 28.6%
Pb
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-20.6190
eV
Raw total energy
-20.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

CsPb2Au Cs4Pb2Au7

Computed at

2022-01-23 07:54:20.168604

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: agm003308043).

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 agm003308043
data_agm003308043
_cell_length_a     4.97147
_cell_length_b     7.57655
_cell_length_c     7.17999
_cell_angle_alpha  98.84891
_cell_angle_beta   110.25525
_cell_angle_gamma  90.00000
_cell_volume       250.28750
_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 0.35842 0.15452 0.71685 1.00000
  Cs2 Cs 0.64158 0.84548 0.28315 1.00000
  Pb1 Pb 0.08773 0.37192 0.17546 1.00000
  Pb2 Pb 0.91227 0.62808 0.82454 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.30062 0.57790 0.60124 1.00000
  Au3 Au 0.69938 0.42210 0.39876 1.00000
Get direct link