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NaZnGaAu3

Alexandria ALEX

Alex-ID: agm005045693 · Space group: Cmcm (#63)

Basic Information

Formula
NaZnGaAu3
Alex-ID
agm005045693
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.06
ų
Cell a
5.7857
Å
Cell b
7.1348
Å
Cell c
7.0509
Å
α angle
120.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnGaAu3
Na
2.00 · 16.7%
Zn
2.00 · 16.7%
Ga
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.1814
eV/atom
Corrected total energy
-33.0941
eV
Raw total energy
-33.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
2.7617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

ZnAu Na2GaAu3 NaAu2 Ga2Au

Computed at

2022-07-06 07:27:23.218569

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: agm005045693).

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 agm005045693
data_agm005045693
_cell_length_a     5.78571
_cell_length_b     7.13484
_cell_length_c     7.05095
_cell_angle_alpha  120.39436
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.06075
_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 0.75000 0.30102 0.60205 1.00000
  Na2 Na 0.25000 0.69898 0.39795 1.00000
  Zn1 Zn 0.25000 0.93628 0.87256 1.00000
  Zn2 Zn 0.75000 0.06372 0.12744 1.00000
  Ga1 Ga 0.25000 0.36608 0.73217 1.00000
  Ga2 Ga 0.75000 0.63392 0.26783 1.00000
  Au1 Au 0.25000 0.16021 0.32043 1.00000
  Au2 Au 0.00000 0.28889 1.00000 1.00000
  Au3 Au 0.50000 0.71111 0.00000 1.00000
  Au4 Au 0.50000 0.28889 1.00000 1.00000
  Au5 Au 0.00000 0.71111 0.00000 1.00000
  Au6 Au 0.75000 0.83979 0.67957 1.00000
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