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NaSnI2Br

Alexandria ALEX

Alex-ID: agm005014460 · Space group: Cmcm (#63)

Basic Information

Formula
NaSnI2Br
Alex-ID
agm005014460
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.18
ų
Cell a
4.5441
Å
Cell b
7.7888
Å
Cell c
10.9938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSnI2Br
Na
2.00 · 20.0%
Sn
2.00 · 20.0%
I
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.8645
eV/atom
Corrected total energy
-28.8353
eV
Raw total energy
-28.8353
eV

Electronic Structure

Indirect band gap
1.9304
eV
Direct band gap
1.9304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

SnI2 NaBr

Computed at

2022-07-04 15:11:54.083406

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: agm005014460).

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 agm005014460
data_agm005014460
_cell_length_a     4.54406
_cell_length_b     7.78880
_cell_length_c     10.99383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96005
_cell_volume       372.17916
_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 0.28348 0.56696 0.75000 1.00000
  Na2 Na 0.71652 0.43304 0.25000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.64392 0.28783 0.56127 1.00000
  I2 I 0.35608 0.71217 0.43873 1.00000
  I3 I 0.35608 0.71217 0.06127 1.00000
  I4 I 0.64392 0.28783 0.93873 1.00000
  Br1 Br 0.91257 0.82514 0.75000 1.00000
  Br2 Br 0.08743 0.17486 0.25000 1.00000
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