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CsNa2Br3

Alexandria ALEX

Alex-ID: agm005802401 · Space group: Cmcm (#63)

Basic Information

Formula
CsNa2Br3
Alex-ID
agm005802401
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.72
ų
Cell a
4.8527
Å
Cell b
8.3057
Å
Cell c
11.1738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2Br3
Cs
2.00 · 16.7%
Na
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.5887
eV/atom
Corrected total energy
-36.0905
eV
Raw total energy
-36.0905
eV

Electronic Structure

Indirect band gap
3.8946
eV
Direct band gap
3.8946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

NaBr CsBr

Computed at

2023-08-22 20:01:55.991691

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: agm005802401).

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 agm005802401
data_agm005802401
_cell_length_a     4.85272
_cell_length_b     8.30573
_cell_length_c     11.17377
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  106.98555
_cell_volume       430.71713
_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 0.24695 0.49390 0.25000 1.00000
  Cs2 Cs 0.75305 0.50610 0.75000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.51459 0.02917 0.25000 1.00000
  Na4 Na 0.48541 0.97083 0.75000 1.00000
  Br1 Br 0.62148 0.24296 0.05180 1.00000
  Br2 Br 0.07218 0.14436 0.75000 1.00000
  Br3 Br 0.62148 0.24296 0.44820 1.00000
  Br4 Br 0.92782 0.85564 0.25000 1.00000
  Br5 Br 0.37852 0.75704 0.94820 1.00000
  Br6 Br 0.37852 0.75704 0.55180 1.00000
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