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Na3In5Ga6

Alexandria ALEX

Alex-ID: agm005709655 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Na3In5Ga6
Alex-ID
agm005709655
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
666.13
ų
Cell a
4.6811
Å
Cell b
10.7291
Å
Cell c
13.2632
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In5Ga6
Na
6.00 · 21.4%
In
10.00 · 35.7%
Ga
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.0623
eV/atom
Corrected total energy
-73.7079
eV
Raw total energy
-73.7079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1117
eV
DOS at Fermi level
10.3048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

NaIn2 In NaGa4

Computed at

2023-06-30 12:54:14.078151

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: agm005709655).

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 agm005709655
data_agm005709655
_cell_length_a     4.68112
_cell_length_b     10.72907
_cell_length_c     13.26323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       666.13279
_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 1.00000 0.24672 0.70178 1.00000
  Na2 Na 0.50000 0.75328 0.20178 1.00000
  Na3 Na 0.50000 0.75328 0.79822 1.00000
  Na4 Na 0.00000 0.24645 0.00000 1.00000
  Na5 Na 0.50000 0.75355 0.50000 1.00000
  Na6 Na 1.00000 0.24672 0.29822 1.00000
  In1 In 0.00000 0.52260 0.84135 1.00000
  In2 In 0.00000 0.88394 0.65436 1.00000
  In3 In 1.00000 0.74437 0.00000 1.00000
  In4 In 0.50000 0.47740 0.65865 1.00000
  In5 In 0.50000 0.25563 0.50000 1.00000
  In6 In 0.00000 0.52260 0.15865 1.00000
  In7 In 0.50000 0.47740 0.34135 1.00000
  In8 In 0.00000 0.88394 0.34564 1.00000
  In9 In 0.50000 0.11606 0.84564 1.00000
  In10 In 0.50000 0.11606 0.15436 1.00000
  Ga1 Ga 1.00000 0.96570 0.86022 1.00000
  Ga2 Ga 0.50000 0.03430 0.63978 1.00000
  Ga3 Ga 0.50000 0.37260 0.86219 1.00000
  Ga4 Ga 0.50000 0.56166 0.00000 1.00000
  Ga5 Ga 1.00000 0.43834 0.50000 1.00000
  Ga6 Ga 0.00000 0.62740 0.63781 1.00000
  Ga7 Ga 0.00000 0.62740 0.36219 1.00000
  Ga8 Ga 0.50000 0.92298 0.00000 1.00000
  Ga9 Ga 1.00000 0.96570 0.13978 1.00000
  Ga10 Ga 0.50000 0.37260 0.13781 1.00000
  Ga11 Ga 0.00000 0.07702 0.50000 1.00000
  Ga12 Ga 0.50000 0.03430 0.36022 1.00000
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