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Cs3In2Pb7

Alexandria ALEX

Alex-ID: agm024737511 · Space group: C2/m (#12)

Basic Information

Formula
Cs3In2Pb7
Alex-ID
agm024737511
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.19
ų
Cell a
7.0669
Å
Cell b
7.0669
Å
Cell c
11.2511
Å
α angle
71.72
°
β angle
108.28
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3In2Pb7
Cs
3.00 · 25.0%
In
2.00 · 16.7%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.1111
eV/atom
Corrected total energy
-35.4007
eV
Raw total energy
-35.4007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_90_spg166

Decomposition

Cs4Pb9 Pb In

Computed at

2025-05-16 12:48:08

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: agm024737511).

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 agm024737511
data_agm024737511
_cell_length_a     7.06686
_cell_length_b     7.06686
_cell_length_c     11.25108
_cell_angle_alpha  71.71920
_cell_angle_beta   108.28080
_cell_angle_gamma  119.85289
_cell_volume       454.18563
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.14164 0.85836 0.92565 1.00000
  Cs3 Cs 0.85836 0.14164 0.07435 1.00000
  In1 In 0.33856 0.66144 0.50803 1.00000
  In2 In 0.66144 0.33856 0.49197 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.57938 0.91941 0.73687 1.00000
  Pb3 Pb 0.58173 0.41827 0.73933 1.00000
  Pb4 Pb 0.08059 0.42062 0.73687 1.00000
  Pb5 Pb 0.42062 0.08059 0.26313 1.00000
  Pb6 Pb 0.91941 0.57938 0.26313 1.00000
  Pb7 Pb 0.41827 0.58173 0.26067 1.00000
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