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Na3In9Ga2

Alexandria ALEX

Alex-ID: agm005604252 · Space group: Immm (#71)

Basic Information

Formula
Na3In9Ga2
Alex-ID
agm005604252
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.52
ų
Cell a
4.8684
Å
Cell b
9.0777
Å
Cell c
9.0777
Å
α angle
79.30
°
β angle
74.45
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In9Ga2
Na
3.00 · 21.4%
In
9.00 · 64.3%
Ga
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-35.6659
eV
Raw total energy
-35.6659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.7857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_134_spg71

Decomposition

NaIn2 In NaGa4

Computed at

2023-06-14 08:03:01.076578

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: agm005604252).

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 agm005604252
data_agm005604252
_cell_length_a     4.86838
_cell_length_b     9.07768
_cell_length_c     9.07768
_cell_angle_alpha  79.29707
_cell_angle_beta   74.44573
_cell_angle_gamma  74.44574
_cell_volume       369.51875
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.70933 0.29067 0.29067 1.00000
  Na3 Na 0.29067 0.70933 0.70933 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.63055 0.99795 0.74096 1.00000
  In3 In 0.36945 0.00205 0.25904 1.00000
  In4 In 0.63055 0.74096 0.99795 1.00000
  In5 In 0.36945 0.25904 0.00205 1.00000
  In6 In 0.85163 0.86384 0.43291 1.00000
  In7 In 0.14837 0.13616 0.56709 1.00000
  In8 In 0.85163 0.43291 0.86384 1.00000
  In9 In 0.14837 0.56709 0.13616 1.00000
  Ga1 Ga 0.50000 0.33713 0.66287 1.00000
  Ga2 Ga 0.50000 0.66287 0.33713 1.00000
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