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NaCu2PbBr6

Alexandria ALEX

Alex-ID: agm004976845 · Space group: C2/c (#15)

Basic Information

Formula
NaCu2PbBr6
Alex-ID
agm004976845
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
640.48
ų
Cell a
7.3592
Å
Cell b
9.5925
Å
Cell c
9.5925
Å
α angle
83.33
°
β angle
76.82
°
γ angle
76.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2PbBr6
Na
2.00 · 10.0%
Cu
4.00 · 20.0%
Pb
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.6987
eV/atom
Corrected total energy
-60.7436
eV
Raw total energy
-60.7436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
17.7628
Total magnetisation
2.2103
μB

Additional Information

Prototype ID

ABC2D6_395_spg15

Decomposition

CuBr2 Cu3Br4 NaPbBr3

Computed at

2023-01-14 13:08:04.465369

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: agm004976845).

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 agm004976845
data_agm004976845
_cell_length_a     7.35921
_cell_length_b     9.59255
_cell_length_c     9.59255
_cell_angle_alpha  83.33351
_cell_angle_beta   76.81617
_cell_angle_gamma  76.81617
_cell_volume       640.47902
_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 0.25000 0.36936 0.63064 1.00000
  Na2 Na 0.75000 0.63064 0.36936 1.00000
  Cu1 Cu 0.23984 0.78702 0.61309 1.00000
  Cu2 Cu 0.26016 0.38691 0.21298 1.00000
  Cu3 Cu 0.76016 0.21298 0.38691 1.00000
  Cu4 Cu 0.73984 0.61309 0.78702 1.00000
  Pb1 Pb 0.25000 0.89239 0.10761 1.00000
  Pb2 Pb 0.75000 0.10761 0.89239 1.00000
  Br1 Br 0.16614 0.96218 0.79241 1.00000
  Br2 Br 0.33386 0.20759 0.03782 1.00000
  Br3 Br 0.83386 0.03782 0.20759 1.00000
  Br4 Br 0.66614 0.79241 0.96218 1.00000
  Br5 Br 0.39866 0.86705 0.37783 1.00000
  Br6 Br 0.10134 0.62217 0.13295 1.00000
  Br7 Br 0.60134 0.13295 0.62217 1.00000
  Br8 Br 0.89866 0.37783 0.86705 1.00000
  Br9 Br 0.98204 0.68289 0.58234 1.00000
  Br10 Br 0.51796 0.41766 0.31711 1.00000
  Br11 Br 0.01796 0.31711 0.41766 1.00000
  Br12 Br 0.48204 0.58234 0.68289 1.00000
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