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NaPbI2Br

Alexandria ALEX

Alex-ID: agm005014476 · Space group: Cmcm (#63)

Basic Information

Formula
NaPbI2Br
Alex-ID
agm005014476
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
353.13
ų
Cell a
4.5236
Å
Cell b
7.8562
Å
Cell c
10.3760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPbI2Br
Na
2.00 · 20.0%
Pb
2.00 · 20.0%
I
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.9493
eV/atom
Corrected total energy
-29.0936
eV
Raw total energy
-29.0936
eV

Electronic Structure

Indirect band gap
2.3341
eV
Direct band gap
2.4107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1847_spg63

Decomposition

PbI2 NaBr

Computed at

2022-07-04 15:09:39.083797

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: agm005014476).

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 agm005014476
data_agm005014476
_cell_length_a     4.52364
_cell_length_b     7.85617
_cell_length_c     10.37597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.73250
_cell_volume       353.13345
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.26769 0.53537 0.75000 1.00000
  Pb2 Pb 0.73231 0.46463 0.25000 1.00000
  I1 I 0.64751 0.29502 0.56126 1.00000
  I2 I 0.35249 0.70498 0.43874 1.00000
  I3 I 0.35249 0.70498 0.06126 1.00000
  I4 I 0.64751 0.29502 0.93874 1.00000
  Br1 Br 0.90598 0.81197 0.75000 1.00000
  Br2 Br 0.09402 0.18803 0.25000 1.00000
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