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Na2AlIn

Alexandria ALEX

Alex-ID: agm005769887 · Space group: C2/m (#12)

Basic Information

Formula
Na2AlIn
Alex-ID
agm005769887
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.62
ų
Cell a
4.7348
Å
Cell b
6.2053
Å
Cell c
8.5707
Å
α angle
75.37
°
β angle
73.97
°
γ angle
67.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlIn
Na
4.00 · 50.0%
Al
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-18.2267
eV
Raw total energy
-18.2267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1033
eV
DOS at Fermi level
2.1005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4711_spg8

Decomposition

Na2In Al

Computed at

2023-07-14 16:21:44.295241

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: agm005769887).

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 agm005769887
data_agm005769887
_cell_length_a     4.73482
_cell_length_b     6.20533
_cell_length_c     8.57071
_cell_angle_alpha  75.36791
_cell_angle_beta   73.96519
_cell_angle_gamma  67.57258
_cell_volume       220.62083
_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 0.20114 0.24698 0.35074 1.00000
  Na2 Na 0.81791 0.83851 0.52567 1.00000
  Na3 Na 0.43778 0.42841 0.69603 1.00000
  Na4 Na 0.81712 0.34293 0.02283 1.00000
  Al1 Al 0.06940 0.75882 0.10237 1.00000
  Al2 Al 0.56265 0.92442 0.95028 1.00000
  In1 In 0.11971 0.00738 0.75319 1.00000
  In2 In 0.51643 0.66909 0.29806 1.00000
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