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NaIn2Br3

Alexandria ALEX

Alex-ID: agm070943997 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
NaIn2Br3
Alex-ID
agm070943997
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
892.63
ų
Cell a
9.6284
Å
Cell b
9.6284
Å
Cell c
9.6284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2Br3
Na
4.00 · 16.7%
In
8.00 · 33.3%
Br
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.8724
eV/atom
Corrected total energy
-68.4450
eV
Raw total energy
-68.4450
eV

Electronic Structure

Indirect band gap
2.0698
eV
Direct band gap
2.1626
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

InBr NaBr

Computed at

2024-08-07 03:19:38.251400

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: agm070943997).

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 agm070943997
data_agm070943997
_cell_length_a     9.62845
_cell_length_b     9.62845
_cell_length_c     9.62845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       892.62509
_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 0.12500 0.12500 0.12500 1.00000
  Na2 Na 0.37500 0.87500 0.62500 1.00000
  Na3 Na 0.87500 0.62500 0.37500 1.00000
  Na4 Na 0.62500 0.37500 0.87500 1.00000
  In1 In 0.88855 0.88855 0.88855 1.00000
  In2 In 0.61145 0.11145 0.38855 1.00000
  In3 In 0.11145 0.38855 0.61145 1.00000
  In4 In 0.38855 0.61145 0.11145 1.00000
  In5 In 0.13855 0.63855 0.86145 1.00000
  In6 In 0.36145 0.36145 0.36145 1.00000
  In7 In 0.63855 0.86145 0.13855 1.00000
  In8 In 0.86145 0.13855 0.63855 1.00000
  Br1 Br 0.12500 0.69528 0.55472 1.00000
  Br2 Br 0.37500 0.30472 0.05472 1.00000
  Br3 Br 0.87500 0.19528 0.94528 1.00000
  Br4 Br 0.62500 0.80472 0.44528 1.00000
  Br5 Br 0.55472 0.12500 0.69528 1.00000
  Br6 Br 0.05472 0.37500 0.30472 1.00000
  Br7 Br 0.94528 0.87500 0.19528 1.00000
  Br8 Br 0.44528 0.62500 0.80472 1.00000
  Br9 Br 0.69528 0.55472 0.12500 1.00000
  Br10 Br 0.30472 0.05472 0.37500 1.00000
  Br11 Br 0.19528 0.94528 0.87500 1.00000
  Br12 Br 0.80472 0.44528 0.62500 1.00000
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