Navigation

HEAS Data Platform · Materials Science Database

Na8AgAu4

Alexandria ALEX

Alex-ID: agm097660233 · Space group: Pm (#6)

Basic Information

Formula
Na8AgAu4
Alex-ID
agm097660233
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
333.39
ų
Cell a
4.8319
Å
Cell b
9.1038
Å
Cell c
8.7366
Å
α angle
60.17
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8AgAu4
Na
8.00 · 61.5%
Ag
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.1931
eV/atom
Corrected total energy
-29.0232
eV
Raw total energy
-29.0232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1090_spg12

Decomposition

Na2Ag3Au Na2Au

Computed at

2025-06-16 22:23:09

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: agm097660233).

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 agm097660233
data_agm097660233
_cell_length_a     4.83192
_cell_length_b     9.10378
_cell_length_c     8.73663
_cell_angle_alpha  60.16879
_cell_angle_beta   89.98827
_cell_angle_gamma  89.97590
_cell_volume       333.38982
_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 0.19239 0.18704 0.12003 1.00000
  Na2 Na 0.19153 0.52740 0.26751 1.00000
  Na3 Na 0.19207 0.60128 0.59512 1.00000
  Na4 Na 0.19244 0.18999 0.68163 1.00000
  Na5 Na 0.69198 0.82971 0.30346 1.00000
  Na6 Na 0.69227 0.18836 0.39359 1.00000
  Na7 Na 0.69224 0.48981 0.88681 1.00000
  Na8 Na 0.69228 0.88239 0.81445 1.00000
  Ag1 Ag 0.69290 0.13923 0.92655 1.00000
  Au1 Au 0.19259 0.90595 0.04172 1.00000
  Au2 Au 0.19222 0.68393 0.88339 1.00000
  Au3 Au 0.69231 0.41743 0.56045 1.00000
  Au4 Au 0.19277 0.95748 0.52529 1.00000
Get direct link