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Na3(ZnAu)4

Alexandria ALEX

Alex-ID: agm005701482 · Space group: Immm (#71)

Basic Information

Formula
Na3(ZnAu)4
Alex-ID
agm005701482
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.40
ų
Cell a
4.4436
Å
Cell b
7.1950
Å
Cell c
8.1673
Å
α angle
116.13
°
β angle
105.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(ZnAu)4
Na
3.00 · 27.3%
Zn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.2757
eV/atom
Corrected total energy
-25.2116
eV
Raw total energy
-25.2116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NaZnAu Na2ZnAu3 Na(Zn2Au)2

Computed at

2023-06-29 21:06:36.882432

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: agm005701482).

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 agm005701482
data_agm005701482
_cell_length_a     4.44356
_cell_length_b     7.19499
_cell_length_c     8.16733
_cell_angle_alpha  116.13416
_cell_angle_beta   105.78528
_cell_angle_gamma  90.00000
_cell_volume       223.40440
_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 0.11932 0.11932 0.23865 1.00000
  Na2 Na 0.88068 0.88068 0.76135 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.32252 0.13285 0.64503 1.00000
  Zn2 Zn 0.67748 0.48781 0.35497 1.00000
  Zn3 Zn 0.67748 0.86715 0.35497 1.00000
  Zn4 Zn 0.32252 0.51219 0.64503 1.00000
  Au1 Au 0.21959 0.71959 0.43918 1.00000
  Au2 Au 0.78041 0.28041 0.56082 1.00000
  Au3 Au 0.50000 0.80325 0.00000 1.00000
  Au4 Au 0.50000 0.19675 1.00000 1.00000
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