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Na2CuSnBr6

Alexandria ALEX

Alex-ID: agm004954792 · Space group: R3 (#146)

Basic Information

Formula
Na2CuSnBr6
Alex-ID
agm004954792
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
292.71
ų
Cell a
7.2521
Å
Cell b
7.2615
Å
Cell c
7.6599
Å
α angle
61.81
°
β angle
61.82
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuSnBr6
Na
2.00 · 20.0%
Cu
1.00 · 10.0%
Sn
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.9055
eV/atom
Corrected total energy
-29.8934
eV
Raw total energy
-29.8934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

SnBr4 Cu3Br4 NaSnBr3 NaBr

Computed at

2022-07-27 04:53:31.843237

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: agm004954792).

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 agm004954792
data_agm004954792
_cell_length_a     7.25208
_cell_length_b     7.26152
_cell_length_c     7.65989
_cell_angle_alpha  61.80522
_cell_angle_beta   61.82017
_cell_angle_gamma  59.95996
_cell_volume       292.70509
_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 0.52355 0.52344 0.42953 1.00000
  Na2 Na 0.02259 0.02228 0.93305 1.00000
  Cu1 Cu 0.32280 0.32250 0.03200 1.00000
  Sn1 Sn 0.82309 0.82309 0.53050 1.00000
  Br1 Br 0.57443 0.20198 0.25298 1.00000
  Br2 Br 0.20117 0.97012 0.25388 1.00000
  Br3 Br 0.97047 0.57466 0.25318 1.00000
  Br4 Br 0.45169 0.67736 0.77613 1.00000
  Br5 Br 0.67651 0.09519 0.77682 1.00000
  Br6 Br 0.09530 0.45099 0.77713 1.00000
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