Navigation

HEAS Data Platform · Materials Science Database

Na(GaAu3)2

Alexandria ALEX

Alex-ID: agm005657580 · Space group: C2/m (#12)

Basic Information

Formula
Na(GaAu3)2
Alex-ID
agm005657580
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.16
ų
Cell a
5.5051
Å
Cell b
5.9200
Å
Cell c
5.9200
Å
α angle
69.27
°
β angle
82.49
°
γ angle
82.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(GaAu3)2
Na
1.00 · 11.1%
Ga
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-28.5224
eV
Raw total energy
-28.5224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_653_spg12

Decomposition

GaAu2 NaAu2

Computed at

2023-07-08 19:53:13.045233

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: agm005657580).

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 agm005657580
data_agm005657580
_cell_length_a     5.50512
_cell_length_b     5.92003
_cell_length_c     5.92002
_cell_angle_alpha  69.27448
_cell_angle_beta   82.49386
_cell_angle_gamma  82.49383
_cell_volume       178.16192
_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 1.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.16144 0.59802 0.59802 1.00000
  Ga2 Ga 0.83856 0.40198 0.40198 1.00000
  Au1 Au 0.24181 0.06309 0.48920 1.00000
  Au2 Au 0.75820 0.93691 0.51080 1.00000
  Au3 Au 0.75820 0.51080 0.93691 1.00000
  Au4 Au 0.50000 0.77662 0.22338 1.00000
  Au5 Au 0.50000 0.22338 0.77662 1.00000
  Au6 Au 0.24181 0.48920 0.06309 1.00000
Get direct link