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Cs2TlPb2Cl7

Alexandria ALEX

Alex-ID: agm004593673 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2TlPb2Cl7
Alex-ID
agm004593673
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
463.68
ų
Cell a
5.6934
Å
Cell b
5.6934
Å
Cell c
14.8682
Å
α angle
78.88
°
β angle
78.88
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlPb2Cl7
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
Pb
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-1.7438
eV/atom
Corrected total energy
-41.1986
eV
Raw total energy
-41.1986
eV

Electronic Structure

Indirect band gap
2.5394
eV
Direct band gap
2.5398
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

CsPbCl3 TlCl

Computed at

2022-06-25 09:26:55.338484

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: agm004593673).

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 agm004593673
data_agm004593673
_cell_length_a     5.69343
_cell_length_b     5.69343
_cell_length_c     14.86824
_cell_angle_alpha  78.87571
_cell_angle_beta   78.87571
_cell_angle_gamma  89.97922
_cell_volume       463.67505
_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 0.81435 0.81435 0.36189 1.00000
  Cs2 Cs 0.18565 0.18565 0.63811 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.59980 0.59980 0.80017 1.00000
  Pb2 Pb 0.40020 0.40020 0.19983 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.30577 0.30577 0.39949 1.00000
  Cl3 Cl 0.69423 0.69423 0.60051 1.00000
  Cl4 Cl 0.90617 0.40633 0.18753 1.00000
  Cl5 Cl 0.40633 0.90617 0.18753 1.00000
  Cl6 Cl 0.59367 0.09383 0.81247 1.00000
  Cl7 Cl 0.09383 0.59367 0.81247 1.00000
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