Navigation

HEAS Data Platform · Materials Science Database

CsPb

Alexandria ALEX

Alex-ID: agm004445883 · Space group: Pmmn (#59)

Basic Information

Formula
CsPb
Alex-ID
agm004445883
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
674.13
ų
Cell a
13.0614
Å
Cell b
8.2511
Å
Cell c
6.2553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPb
Cs
6.00 · 50.0%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-28.1240
eV
Raw total energy
-28.1240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2314_spg59

Decomposition

CsPb

Computed at

2022-05-30 02:32:23.687604

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: agm004445883).

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 agm004445883
data_agm004445883
_cell_length_a     13.06138
_cell_length_b     8.25107
_cell_length_c     6.25529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.13493
_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 0.69022 0.36119 0.00000 1.00000
  Cs2 Cs 0.19022 0.63881 0.50000 1.00000
  Cs3 Cs 0.80978 0.63881 0.50000 1.00000
  Cs4 Cs 0.30978 0.36119 0.00000 1.00000
  Cs5 Cs 0.00000 0.96080 0.00000 1.00000
  Cs6 Cs 0.50000 0.03920 0.50000 1.00000
  Pb1 Pb 0.71547 0.88442 0.00000 1.00000
  Pb2 Pb 0.21547 0.11558 0.50000 1.00000
  Pb3 Pb 0.78453 0.11558 0.50000 1.00000
  Pb4 Pb 0.28453 0.88442 0.00000 1.00000
  Pb5 Pb 0.00000 0.23646 0.50000 1.00000
  Pb6 Pb 0.50000 0.76354 0.00000 1.00000
Get direct link