Navigation

HEAS Data Platform · Materials Science Database

Cs3(Tl2Pb)2

Alexandria ALEX

Alex-ID: agm003333155 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(Tl2Pb)2
Alex-ID
agm003333155
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.54
ų
Cell a
5.2663
Å
Cell b
7.8136
Å
Cell c
11.8896
Å
α angle
63.73
°
β angle
77.18
°
γ angle
70.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Tl2Pb)2
Cs
3.00 · 33.3%
Tl
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.0989
eV/atom
Corrected total energy
-20.3414
eV
Raw total energy
-20.3414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

CsTl3 CsTl11 CsPb

Computed at

2022-01-27 02:50:32.885599

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: agm003333155).

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 agm003333155
data_agm003333155
_cell_length_a     5.26627
_cell_length_b     7.81359
_cell_length_c     11.88964
_cell_angle_alpha  63.72621
_cell_angle_beta   77.18495
_cell_angle_gamma  70.32002
_cell_volume       411.53585
_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 0.61945 0.14668 0.61307 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.38055 0.85332 0.38693 1.00000
  Tl1 Tl 0.30168 0.33039 0.06667 1.00000
  Tl2 Tl 0.91117 0.49879 0.67815 1.00000
  Tl3 Tl 0.08883 0.50121 0.32185 1.00000
  Tl4 Tl 0.69832 0.66961 0.93333 1.00000
  Pb1 Pb 0.70356 0.36225 0.23193 1.00000
  Pb2 Pb 0.29644 0.63775 0.76807 1.00000
Get direct link