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Cs5NaBr3

Alexandria ALEX

Alex-ID: agm072264993 · Space group: P6/mmm (#191)

Basic Information

Formula
Cs5NaBr3
Alex-ID
agm072264993
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
630.72
ų
Cell a
8.5690
Å
Cell b
8.5690
Å
Cell c
9.9184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5NaBr3
Cs
5.00 · 55.6%
Na
1.00 · 11.1%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-1.0766
eV/atom
Corrected total energy
-20.3089
eV
Raw total energy
-20.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5359
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Cs Na CsBr

Computed at

2024-09-24 15:00:27.486854

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: agm072264993).

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 agm072264993
data_agm072264993
_cell_length_a     8.56902
_cell_length_b     8.56902
_cell_length_c     9.91845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       630.71973
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.66667 0.33333 0.74985 1.00000
  Cs3 Cs 0.33333 0.66667 0.25015 1.00000
  Cs4 Cs 0.33333 0.66667 0.74985 1.00000
  Cs5 Cs 0.66667 0.33333 0.25015 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
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