Navigation

HEAS Data Platform · Materials Science Database

Cs2Hg2Pb

Alexandria ALEX

Alex-ID: agm003403672 · Space group: C2/c (#15)

Basic Information

Formula
Cs2Hg2Pb
Alex-ID
agm003403672
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
430.48
ų
Cell a
7.3752
Å
Cell b
7.1889
Å
Cell c
9.7019
Å
α angle
101.02
°
β angle
90.00
°
γ angle
120.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg2Pb
Cs
4.00 · 40.0%
Hg
4.00 · 40.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.1932
eV/atom
Corrected total energy
-14.2181
eV
Raw total energy
-14.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
4.3466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

CsHg2 CsPb

Computed at

2022-02-19 16:15:33.280233

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: agm003403672).

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 agm003403672
data_agm003403672
_cell_length_a     7.37525
_cell_length_b     7.18885
_cell_length_c     9.70186
_cell_angle_alpha  101.01564
_cell_angle_beta   90.00000
_cell_angle_gamma  120.86146
_cell_volume       430.47787
_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 0.53193 0.30269 0.15281 1.00000
  Cs2 Cs 0.22924 0.69731 0.34719 1.00000
  Cs3 Cs 0.46807 0.69731 0.84719 1.00000
  Cs4 Cs 0.77076 0.30269 0.65281 1.00000
  Hg1 Hg 0.75109 0.74701 0.50531 1.00000
  Hg2 Hg 0.00408 0.25299 0.99469 1.00000
  Hg3 Hg 0.24891 0.25299 0.49469 1.00000
  Hg4 Hg 0.99592 0.74701 0.00531 1.00000
  Pb1 Pb 0.86947 1.00000 0.25000 1.00000
  Pb2 Pb 0.13053 0.00000 0.75000 1.00000
Get direct link