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Cs(CaPb2)4

Alexandria ALEX

Alex-ID: agm097907928 · Space group: Pm (#6)

Basic Information

Formula
Cs(CaPb2)4
Alex-ID
agm097907928
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
447.29
ų
Cell a
4.8999
Å
Cell b
9.1097
Å
Cell c
10.9277
Å
α angle
66.49
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CaPb2)4
Cs
1.00 · 7.7%
Ca
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-0.2388
eV/atom
Corrected total energy
-41.6359
eV
Raw total energy
-41.6359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1680_spg1

Decomposition

CaPb Cs4Pb9 CaPb3

Computed at

2025-06-02 13:21:41

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: agm097907928).

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 agm097907928
data_agm097907928
_cell_length_a     4.89989
_cell_length_b     9.10967
_cell_length_c     10.92766
_cell_angle_alpha  66.49213
_cell_angle_beta   90.00606
_cell_angle_gamma  90.00082
_cell_volume       447.28851
_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 0.07693 0.93871 0.12490 1.00000
  Ca1 Ca 0.07688 0.10598 0.78849 1.00000
  Ca2 Ca 0.07675 0.53570 0.93529 1.00000
  Ca3 Ca 0.07668 0.51870 0.53849 1.00000
  Ca4 Ca 0.07666 0.94257 0.53389 1.00000
  Pb1 Pb 0.57727 0.22358 0.18838 1.00000
  Pb2 Pb 0.57716 0.59019 0.18327 1.00000
  Pb3 Pb 0.57663 0.65305 0.69572 1.00000
  Pb4 Pb 0.57687 0.20799 0.57500 1.00000
  Pb5 Pb 0.57694 0.79912 0.39061 1.00000
  Pb6 Pb 0.07730 0.34228 0.32063 1.00000
  Pb7 Pb 0.57697 0.29490 0.86099 1.00000
  Pb8 Pb 0.57696 0.84721 0.86435 1.00000
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