Navigation

HEAS Data Platform · Materials Science Database

Na4Sr8Au

Alexandria ALEX

Alex-ID: agm097345978 · Space group: P1 (#1)

Basic Information

Formula
Na4Sr8Au
Alex-ID
agm097345978
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
606.55
ų
Cell a
4.3275
Å
Cell b
13.1837
Å
Cell c
11.8170
Å
α angle
64.12
°
β angle
90.17
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr8Au
Na
4.00 · 30.8%
Sr
8.00 · 61.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.0659
eV/atom
Corrected total energy
-22.9258
eV
Raw total energy
-22.9258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

NaSr4Au Na Sr

Computed at

2025-06-16 22:01:49

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: agm097345978).

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 agm097345978
data_agm097345978
_cell_length_a     4.32753
_cell_length_b     13.18371
_cell_length_c     11.81697
_cell_angle_alpha  64.11507
_cell_angle_beta   90.17201
_cell_angle_gamma  90.17649
_cell_volume       606.54871
_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 0.80889 0.92655 0.01652 1.00000
  Na2 Na 0.81679 0.51268 0.00529 1.00000
  Na3 Na 0.29568 0.46663 0.51751 1.00000
  Na4 Na 0.81464 0.00234 0.50560 1.00000
  Sr1 Sr 0.80918 0.15644 0.11987 1.00000
  Sr2 Sr 0.79857 0.62466 0.23620 1.00000
  Sr3 Sr 0.80601 0.66494 0.61725 1.00000
  Sr4 Sr 0.80562 0.17401 0.72144 1.00000
  Sr5 Sr 0.30696 0.87218 0.30109 1.00000
  Sr6 Sr 0.31076 0.30225 0.32352 1.00000
  Sr7 Sr 0.31028 0.37888 0.84974 1.00000
  Sr8 Sr 0.30877 0.80749 0.83635 1.00000
  Au1 Au 0.30784 0.11096 0.94964 1.00000
Get direct link