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Na(In3Au)4

Alexandria ALEX

Alex-ID: agm003590697 · Space group: Im-3 (#204)

Basic Information

Formula
Na(In3Au)4
Alex-ID
agm003590697
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
474.49
ų
Cell a
8.5104
Å
Cell b
8.5104
Å
Cell c
8.5104
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(In3Au)4
Na
1.00 · 5.9%
In
12.00 · 70.6%
Au
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.0546
eV/atom
Corrected total energy
-48.5924
eV
Raw total energy
-48.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

NaIn2Au In2Au In

Computed at

2022-04-05 16:19:35.973496

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: agm003590697).

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 agm003590697
data_agm003590697
_cell_length_a     8.51042
_cell_length_b     8.51042
_cell_length_c     8.51042
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       474.49449
_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
  In1 In 0.84614 0.34424 0.19038 1.00000
  In2 In 0.34424 0.49810 0.15386 1.00000
  In3 In 0.80962 0.15386 0.65576 1.00000
  In4 In 0.34424 0.19038 0.84614 1.00000
  In5 In 0.19038 0.84614 0.34424 1.00000
  In6 In 0.65576 0.50190 0.84614 1.00000
  In7 In 0.49810 0.15386 0.34424 1.00000
  In8 In 0.50190 0.84614 0.65576 1.00000
  In9 In 0.65576 0.80962 0.15386 1.00000
  In10 In 0.84614 0.65576 0.50190 1.00000
  In11 In 0.15386 0.34424 0.49810 1.00000
  In12 In 0.15386 0.65576 0.80962 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.50000 1.00000
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