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Na3In4Ga

Alexandria ALEX

Alex-ID: agm003559321 · Space group: Imm2 (#44)

Basic Information

Formula
Na3In4Ga
Alex-ID
agm003559321
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
244.22
ų
Cell a
7.0937
Å
Cell b
7.0937
Å
Cell c
7.0937
Å
α angle
110.87
°
β angle
90.66
°
γ angle
129.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In4Ga
Na
3.00 · 37.5%
In
4.00 · 50.0%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-18.0787
eV
Raw total energy
-18.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
4.1235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_356_spg44

Decomposition

Na7Ga13 NaIn2 NaIn

Computed at

2022-03-22 18:57:01.897853

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: agm003559321).

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 agm003559321
data_agm003559321
_cell_length_a     7.09367
_cell_length_b     7.09367
_cell_length_c     7.09367
_cell_angle_alpha  110.87001
_cell_angle_beta   90.66397
_cell_angle_gamma  129.20988
_cell_volume       244.22129
_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 0.56681 0.22032 0.78714 1.00000
  Na2 Na 0.94777 0.00000 0.94777 1.00000
  Na3 Na 0.56681 0.77968 0.34649 1.00000
  In1 In 0.24918 0.68504 0.93422 1.00000
  In2 In 0.24918 0.31496 0.56414 1.00000
  In3 In 0.53450 0.25683 0.27767 1.00000
  In4 In 0.02084 0.74317 0.27767 1.00000
  Ga1 Ga 0.01591 0.50000 0.51591 1.00000
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