Navigation

HEAS Data Platform · Materials Science Database

Na5InAu

Alexandria ALEX

Alex-ID: agm003760367 · Space group: C2/c (#15)

Basic Information

Formula
Na5InAu
Alex-ID
agm003760367
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
410.24
ų
Cell a
6.1532
Å
Cell b
6.1532
Å
Cell c
10.9937
Å
α angle
96.86
°
β angle
96.86
°
γ angle
88.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5InAu
Na
10.00 · 71.4%
In
2.00 · 14.3%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.0836
eV/atom
Corrected total energy
-26.4552
eV
Raw total energy
-26.4552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
6.5188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_366_spg15

Decomposition

Na3Au Na2In

Computed at

2022-04-19 19:00:57.940388

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: agm003760367).

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 agm003760367
data_agm003760367
_cell_length_a     6.15324
_cell_length_b     6.15324
_cell_length_c     10.99372
_cell_angle_alpha  96.86044
_cell_angle_beta   96.86044
_cell_angle_gamma  88.15249
_cell_volume       410.24025
_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 0.01838 0.59322 0.17210 1.00000
  Na2 Na 0.25061 0.48382 0.48468 1.00000
  Na3 Na 0.59322 0.01838 0.67210 1.00000
  Na4 Na 0.84758 0.15242 0.25000 1.00000
  Na5 Na 0.51618 0.74939 0.01532 1.00000
  Na6 Na 0.48382 0.25061 0.98468 1.00000
  Na7 Na 0.15242 0.84758 0.75000 1.00000
  Na8 Na 0.40678 0.98162 0.32790 1.00000
  Na9 Na 0.74939 0.51618 0.51532 1.00000
  Na10 Na 0.98162 0.40678 0.82790 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.50367 0.49633 0.25000 1.00000
  Au2 Au 0.49633 0.50367 0.75000 1.00000
Get direct link