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CsPb2

Alexandria ALEX

Alex-ID: agm002145673 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsPb2
Alex-ID
agm002145673
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
507.71
ų
Cell a
7.3681
Å
Cell b
7.3681
Å
Cell c
10.7988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPb2
Pb
8.00 · 66.7%
Cs
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.1619
eV/atom
Corrected total energy
-35.0350
eV
Raw total energy
-35.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

Cs4Pb9 CsPb

Computed at

2018-06-11 20:54:37

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: agm002145673).

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 agm002145673
data_agm002145673
_cell_length_a     7.36810
_cell_length_b     7.36810
_cell_length_c     10.79877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       507.71072
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.14684 0.85316 0.75000 1.00000
  Pb4 Pb 0.85316 0.70632 0.25000 1.00000
  Pb5 Pb 0.29368 0.14684 0.25000 1.00000
  Pb6 Pb 0.70632 0.85316 0.75000 1.00000
  Pb7 Pb 0.14684 0.29368 0.75000 1.00000
  Pb8 Pb 0.85316 0.14684 0.25000 1.00000
  Cs1 Cs 0.66667 0.33333 0.94287 1.00000
  Cs2 Cs 0.33333 0.66667 0.44287 1.00000
  Cs3 Cs 0.33333 0.66667 0.05713 1.00000
  Cs4 Cs 0.66667 0.33333 0.55713 1.00000
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