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NaGaAu4

Alexandria ALEX

Alex-ID: agm005852736 · Space group: Cmcm (#63)

Basic Information

Formula
NaGaAu4
Alex-ID
agm005852736
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
229.60
ų
Cell a
4.3272
Å
Cell b
5.8098
Å
Cell c
9.3854
Å
α angle
90.00
°
β angle
103.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGaAu4
Na
2.00 · 16.7%
Ga
2.00 · 16.7%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-37.3384
eV
Raw total energy
-37.3384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.5682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1094_spg63

Decomposition

GaAu2 NaAu2

Computed at

2023-07-30 17:49:13.952801

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: agm005852736).

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 agm005852736
data_agm005852736
_cell_length_a     4.32725
_cell_length_b     5.80980
_cell_length_c     9.38545
_cell_angle_alpha  90.00000
_cell_angle_beta   103.32826
_cell_angle_gamma  90.00000
_cell_volume       229.59882
_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 0.09314 0.25000 0.18628 1.00000
  Na2 Na 0.90686 0.75000 0.81372 1.00000
  Ga1 Ga 0.21961 0.75000 0.43922 1.00000
  Ga2 Ga 0.78039 0.25000 0.56078 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.66590 0.99366 0.33181 1.00000
  Au4 Au 0.33410 0.00634 0.66819 1.00000
  Au5 Au 0.33410 0.49366 0.66819 1.00000
  Au6 Au 0.66590 0.50634 0.33181 1.00000
  Au7 Au 0.07154 0.75000 0.14308 1.00000
  Au8 Au 0.92846 0.25000 0.85692 1.00000
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