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CsIn3Pb

Alexandria ALEX

Alex-ID: agm069307745 · Space group: I4mm (#107)

Basic Information

Formula
CsIn3Pb
Alex-ID
agm069307745
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
176.78
ų
Cell a
5.2900
Å
Cell b
5.2900
Å
Cell c
7.3395
Å
α angle
68.91
°
β angle
111.09
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3Pb
Cs
1.00 · 20.0%
In
3.00 · 60.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.0985
eV/atom
Corrected total energy
-13.3662
eV
Raw total energy
-13.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
2.1991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

CsIn3 Cs4Pb9 In

Computed at

2025-04-16 01:09:41

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: agm069307745).

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 agm069307745
data_agm069307745
_cell_length_a     5.29004
_cell_length_b     5.29004
_cell_length_c     7.33948
_cell_angle_alpha  68.91221
_cell_angle_beta   111.08779
_cell_angle_gamma  89.93831
_cell_volume       176.78149
_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 0.59992 0.40008 0.90485 1.00000
  In1 In 0.34452 0.15420 0.39535 1.00000
  In2 In 0.84580 0.65548 0.39535 1.00000
  In3 In 0.22443 0.77557 0.15183 1.00000
  Pb1 Pb 0.97986 0.02014 0.66633 1.00000
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