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CsPPbO4

Alexandria ALEX

Alex-ID: agm003237154 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CsPPbO4
Alex-ID
agm003237154
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
543.71
ų
Cell a
5.7619
Å
Cell b
9.6076
Å
Cell c
9.8217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPPbO4
Cs
4.00 · 14.3%
P
4.00 · 14.3%
Pb
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4395
eV/atom
Corrected total energy
-187.5349
eV
Raw total energy
-176.2983
eV

Electronic Structure

Indirect band gap
4.0894
eV
Direct band gap
4.0894
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_200_spg62

Decomposition

CsPPbO4

Computed at

2021-12-14 20:11:29.721315

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: agm003237154).

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 agm003237154
data_agm003237154
_cell_length_a     5.76194
_cell_length_b     9.60756
_cell_length_c     9.82167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.71016
_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 0.75000 0.65989 0.02275 1.00000
  Cs2 Cs 0.75000 0.84011 0.52275 1.00000
  Cs3 Cs 0.25000 0.34011 0.97725 1.00000
  Cs4 Cs 0.25000 0.15989 0.47725 1.00000
  P1 P 0.75000 0.07809 0.82808 1.00000
  P2 P 0.75000 0.42191 0.32808 1.00000
  P3 P 0.25000 0.92191 0.17192 1.00000
  P4 P 0.25000 0.57809 0.67192 1.00000
  Pb1 Pb 0.75000 0.09043 0.15727 1.00000
  Pb2 Pb 0.75000 0.40957 0.65727 1.00000
  Pb3 Pb 0.25000 0.90957 0.84273 1.00000
  Pb4 Pb 0.25000 0.59043 0.34273 1.00000
  O1 O 0.75000 0.96315 0.94267 1.00000
  O2 O 0.75000 0.53685 0.44267 1.00000
  O3 O 0.25000 0.03685 0.05733 1.00000
  O4 O 0.25000 0.46315 0.55733 1.00000
  O5 O 0.75000 0.22502 0.89253 1.00000
  O6 O 0.75000 0.27498 0.39253 1.00000
  O7 O 0.25000 0.77498 0.10747 1.00000
  O8 O 0.25000 0.72502 0.60747 1.00000
  O9 O 0.97134 0.05538 0.73739 1.00000
  O10 O 0.52866 0.44462 0.23739 1.00000
  O11 O 0.47134 0.94462 0.26261 1.00000
  O12 O 0.02866 0.55538 0.76261 1.00000
  O13 O 0.02866 0.94462 0.26261 1.00000
  O14 O 0.47134 0.55538 0.76261 1.00000
  O15 O 0.52866 0.05538 0.73739 1.00000
  O16 O 0.97134 0.44462 0.23739 1.00000
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