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Na3In2(SbAu2)2

Alexandria ALEX

Alex-ID: agm024547582 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Na3In2(SbAu2)2
Alex-ID
agm024547582
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
268.88
ų
Cell a
4.7247
Å
Cell b
4.7247
Å
Cell c
13.9084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In2(SbAu2)2
Na
3.00 · 27.3%
In
2.00 · 18.2%
Sb
2.00 · 18.2%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.3319
eV/atom
Corrected total energy
-34.5016
eV
Raw total energy
-34.5016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_84_spg164

Decomposition

Na2SbAu NaAu2 In2Au NaSbAu

Computed at

2025-03-01 08:08:35

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: agm024547582).

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 agm024547582
data_agm024547582
_cell_length_a     4.72467
_cell_length_b     4.72467
_cell_length_c     13.90842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       268.87512
_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 0.72629 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.27371 1.00000
  In1 In 0.66667 0.33333 0.43252 1.00000
  In2 In 0.33333 0.66667 0.56748 1.00000
  Sb1 Sb 0.66667 0.33333 0.84525 1.00000
  Sb2 Sb 0.33333 0.66667 0.15475 1.00000
  Au1 Au 0.66667 0.33333 0.13713 1.00000
  Au2 Au 0.33333 0.66667 0.86287 1.00000
  Au3 Au 0.66667 0.33333 0.63778 1.00000
  Au4 Au 0.33333 0.66667 0.36222 1.00000
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