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Na3Sr6Au

Alexandria ALEX

Alex-ID: agm003580477 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na3Sr6Au
Alex-ID
agm003580477
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
932.55
ų
Cell a
7.6070
Å
Cell b
9.9987
Å
Cell c
12.2812
Å
α angle
90.00
°
β angle
86.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sr6Au
Na
6.00 · 30.0%
Sr
12.00 · 60.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-36.7873
eV
Raw total energy
-36.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
16.4373
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_289_spg14

Decomposition

NaSr4Au Na Sr

Computed at

2022-03-29 23:31:22.962058

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: agm003580477).

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 agm003580477
data_agm003580477
_cell_length_a     7.60700
_cell_length_b     9.99873
_cell_length_c     12.28124
_cell_angle_alpha  90.00000
_cell_angle_beta   86.68019
_cell_angle_gamma  90.00000
_cell_volume       932.54721
_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 0.61728 0.88748 0.73708 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.38272 0.11252 0.26292 1.00000
  Na4 Na 0.11728 0.61252 0.23708 1.00000
  Na5 Na 0.00000 0.00000 0.50000 1.00000
  Na6 Na 0.88272 0.38748 0.76292 1.00000
  Sr1 Sr 0.64809 0.15202 0.95025 1.00000
  Sr2 Sr 0.60730 0.20616 0.55818 1.00000
  Sr3 Sr 0.65545 0.45112 0.26607 1.00000
  Sr4 Sr 0.34455 0.54888 0.73393 1.00000
  Sr5 Sr 0.39270 0.79384 0.44182 1.00000
  Sr6 Sr 0.35191 0.84798 0.04975 1.00000
  Sr7 Sr 0.14809 0.34798 0.45025 1.00000
  Sr8 Sr 0.10730 0.29384 0.05818 1.00000
  Sr9 Sr 0.15545 0.04888 0.76607 1.00000
  Sr10 Sr 0.84455 0.95112 0.23393 1.00000
  Sr11 Sr 0.89270 0.70616 0.94182 1.00000
  Sr12 Sr 0.85191 0.65202 0.54975 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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