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Na3Sb2Au3

Alexandria ALEX

Alex-ID: agm009721471 · Space group: Cmcm (#63)

Basic Information

Formula
Na3Sb2Au3
Alex-ID
agm009721471
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
423.51
ų
Cell a
5.7640
Å
Cell b
5.7640
Å
Cell c
16.8567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sb2Au3
Na
6.00 · 37.5%
Sb
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.3132
eV/atom
Corrected total energy
-49.0793
eV
Raw total energy
-49.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
4.1334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Na2SbAu NaAu2 NaSbAu

Computed at

2024-03-31 05:20:09

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: agm009721471).

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 agm009721471
data_agm009721471
_cell_length_a     5.76399
_cell_length_b     5.76399
_cell_length_c     16.85665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.86817
_cell_volume       423.51041
_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 0.08188 0.91812 0.40853 1.00000
  Na2 Na 0.91812 0.08188 0.90853 1.00000
  Na3 Na 0.08188 0.91812 0.09147 1.00000
  Na4 Na 0.91812 0.08188 0.59147 1.00000
  Na5 Na 0.41062 0.58938 0.25000 1.00000
  Na6 Na 0.58938 0.41062 0.75000 1.00000
  Sb1 Sb 0.21992 0.78008 0.90314 1.00000
  Sb2 Sb 0.78008 0.21992 0.40314 1.00000
  Sb3 Sb 0.21992 0.78008 0.59686 1.00000
  Sb4 Sb 0.78008 0.21992 0.09686 1.00000
  Au1 Au 0.38387 0.61613 0.45515 1.00000
  Au2 Au 0.61613 0.38387 0.95515 1.00000
  Au3 Au 0.38387 0.61613 0.04485 1.00000
  Au4 Au 0.61613 0.38387 0.54485 1.00000
  Au5 Au 0.72958 0.27042 0.25000 1.00000
  Au6 Au 0.27042 0.72958 0.75000 1.00000
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