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Na3(Ga2Au)2

Alexandria ALEX

Alex-ID: agm005609670 · Space group: C2/m (#12)

Basic Information

Formula
Na3(Ga2Au)2
Alex-ID
agm005609670
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.68
ų
Cell a
4.5730
Å
Cell b
5.6764
Å
Cell c
8.3108
Å
α angle
74.30
°
β angle
74.03
°
γ angle
66.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Ga2Au)2
Na
3.00 · 33.3%
Ga
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.2586
eV/atom
Corrected total energy
-24.9563
eV
Raw total energy
-24.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Na2Ga3Au NaGaAu

Computed at

2023-06-27 11:07:41.425494

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: agm005609670).

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 agm005609670
data_agm005609670
_cell_length_a     4.57295
_cell_length_b     5.67641
_cell_length_c     8.31080
_cell_angle_alpha  74.30269
_cell_angle_beta   74.03077
_cell_angle_gamma  66.24648
_cell_volume       186.68256
_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 0.30470 0.75805 0.63255 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.69530 0.24195 0.36745 1.00000
  Ga1 Ga 0.28423 0.37384 0.05770 1.00000
  Ga2 Ga 0.71577 0.62616 0.94230 1.00000
  Ga3 Ga 0.99752 0.35155 0.65341 1.00000
  Ga4 Ga 0.00248 0.64845 0.34659 1.00000
  Au1 Au 0.43910 0.88199 0.23981 1.00000
  Au2 Au 0.56090 0.11801 0.76019 1.00000
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