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CsPa4PbN8

Alexandria ALEX

Alex-ID: agm004921189 · Space group: R3m (#160)

Basic Information

Formula
CsPa4PbN8
Alex-ID
agm004921189
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
263.28
ų
Cell a
7.2185
Å
Cell b
7.2185
Å
Cell c
7.1700
Å
α angle
59.78
°
β angle
59.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPa4PbN8
Cs
1.00 · 7.1%
Pa
4.00 · 28.6%
Pb
1.00 · 7.1%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4669
eV/atom
Formation energy
-1.0962
eV/atom
Corrected total energy
-121.5255
eV
Raw total energy
-121.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Cs4Pb9 CsPb Pa7N12 CsN3

Computed at

2022-07-02 13:14:29.828254

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: agm004921189).

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 agm004921189
data_agm004921189
_cell_length_a     7.21848
_cell_length_b     7.21848
_cell_length_c     7.17003
_cell_angle_alpha  59.77622
_cell_angle_beta   59.77622
_cell_angle_gamma  60.00000
_cell_volume       263.28117
_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 0.37693 0.37693 0.86921 1.00000
  Pa1 Pa 0.61958 0.61958 0.14127 1.00000
  Pa2 Pa 0.00532 0.48904 0.50033 1.00000
  Pa3 Pa 0.48904 0.00532 0.50033 1.00000
  Pa4 Pa 0.00532 0.00532 0.50033 1.00000
  Pb1 Pb 0.00668 0.00668 0.97997 1.00000
  N1 N 0.23799 0.83579 0.68823 1.00000
  N2 N 0.83579 0.23799 0.68823 1.00000
  N3 N 0.23799 0.23799 0.68823 1.00000
  N4 N 0.22183 0.22183 0.33450 1.00000
  N5 N 0.73037 0.24781 0.29145 1.00000
  N6 N 0.24781 0.73037 0.29145 1.00000
  N7 N 0.73037 0.73037 0.29145 1.00000
  N8 N 0.75498 0.75498 0.73505 1.00000
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