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Na2In6Ga

Alexandria ALEX

Alex-ID: agm005674918 · Space group: P6/mmm (#191)

Basic Information

Formula
Na2In6Ga
Alex-ID
agm005674918
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
235.65
ų
Cell a
3.2666
Å
Cell b
9.1258
Å
Cell c
9.1259
Å
α angle
60.02
°
β angle
89.92
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In6Ga
Na
2.00 · 22.2%
In
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.0210
eV/atom
Corrected total energy
-22.4738
eV
Raw total energy
-22.4738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

NaIn2 In NaGa4

Computed at

2023-07-08 18:48:46.125136

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: agm005674918).

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 agm005674918
data_agm005674918
_cell_length_a     3.26664
_cell_length_b     9.12585
_cell_length_c     9.12586
_cell_angle_alpha  60.02022
_cell_angle_beta   89.91558
_cell_angle_gamma  89.91555
_cell_volume       235.64974
_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 0.00004 0.33328 0.33328 1.00000
  Na2 Na 0.99996 0.66672 0.66672 1.00000
  In1 In 0.49832 0.66949 0.00000 1.00000
  In2 In 0.50168 1.00000 0.33051 1.00000
  In3 In 0.50168 0.33051 1.00000 1.00000
  In4 In 0.50000 0.66936 0.33064 1.00000
  In5 In 0.49832 0.00000 0.66949 1.00000
  In6 In 0.50000 0.33064 0.66936 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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