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Na(In2Au)2

Alexandria ALEX

Alex-ID: agm003456901 · Space group: I-42d (#122)

Basic Information

Formula
Na(In2Au)2
Alex-ID
agm003456901
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
348.46
ų
Cell a
7.6856
Å
Cell b
7.6856
Å
Cell c
7.6856
Å
α angle
107.74
°
β angle
113.00
°
γ angle
107.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(In2Au)2
Na
2.00 · 14.3%
In
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-40.2754
eV
Raw total energy
-40.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1533_spg122

Decomposition

NaIn2Au In2Au

Computed at

2022-02-28 23:38:51.886136

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: agm003456901).

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 agm003456901
data_agm003456901
_cell_length_a     7.68563
_cell_length_b     7.68556
_cell_length_c     7.68563
_cell_angle_alpha  107.74010
_cell_angle_beta   112.99627
_cell_angle_gamma  107.74013
_cell_volume       348.45562
_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 0.00001 0.00001 0.00001 1.00000
  Na2 Na 0.75000 0.50001 0.25001 1.00000
  In1 In 0.19740 0.88118 0.42090 1.00000
  In2 In 0.57910 0.77650 0.46027 1.00000
  In3 In 0.06619 0.61883 0.78967 1.00000
  In4 In 0.21033 0.27653 0.82918 1.00000
  In5 In 0.55264 0.72347 0.93380 1.00000
  In6 In 0.68377 0.22350 0.80260 1.00000
  In7 In 0.53973 0.11881 0.31622 1.00000
  In8 In 0.17082 0.38117 0.44736 1.00000
  Au1 Au 0.87500 0.99367 0.36867 1.00000
  Au2 Au 0.63133 0.50633 0.62499 1.00000
  Au3 Au 0.37500 0.00633 0.88133 1.00000
  Au4 Au 0.11867 0.49367 0.12500 1.00000
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