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Cs2NaPbBr5

Alexandria ALEX

Alex-ID: agm005151591 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2NaPbBr5
Alex-ID
agm005151591
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
751.12
ų
Cell a
4.7297
Å
Cell b
10.5889
Å
Cell c
15.3862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaPbBr5
Cs
4.00 · 22.2%
Na
2.00 · 11.1%
Pb
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-1.4521
eV/atom
Corrected total energy
-56.3475
eV
Raw total energy
-56.3475
eV

Electronic Structure

Indirect band gap
2.9321
eV
Direct band gap
3.0205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Cs4PbBr6 CsPbBr3 NaBr

Computed at

2023-01-16 11:08:09.147578

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: agm005151591).

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 agm005151591
data_agm005151591
_cell_length_a     4.72974
_cell_length_b     10.58893
_cell_length_c     15.38617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.90494
_cell_volume       751.12000
_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 0.87054 0.74108 0.80212 1.00000
  Cs2 Cs 0.09484 0.18969 0.67034 1.00000
  Cs3 Cs 0.12946 0.25892 0.30212 1.00000
  Cs4 Cs 0.90516 0.81031 0.17034 1.00000
  Na1 Na 0.55700 0.11401 0.94971 1.00000
  Na2 Na 0.44300 0.88599 0.44971 1.00000
  Pb1 Pb 0.78232 0.56465 0.52189 1.00000
  Pb2 Pb 0.21768 0.43535 0.02189 1.00000
  Br1 Br 0.35988 0.71977 0.99383 1.00000
  Br2 Br 0.69615 0.39230 0.89303 1.00000
  Br3 Br 0.50038 0.00077 0.78699 1.00000
  Br4 Br 0.27343 0.54686 0.65375 1.00000
  Br5 Br 0.93090 0.86179 0.55232 1.00000
  Br6 Br 0.64012 0.28023 0.49383 1.00000
  Br7 Br 0.30385 0.60770 0.39303 1.00000
  Br8 Br 0.49962 0.99923 0.28699 1.00000
  Br9 Br 0.72657 0.45314 0.15375 1.00000
  Br10 Br 0.06910 0.13821 0.05232 1.00000
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