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Na(SrAu)2

Alexandria ALEX

Alex-ID: agm044472564 · Space group: Cmmm (#65)

Basic Information

Formula
Na(SrAu)2
Alex-ID
agm044472564
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.69
ų
Cell a
8.4486
Å
Cell b
8.4486
Å
Cell c
4.2761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(SrAu)2
Na
1.00 · 20.0%
Sr
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.5858
eV/atom
Corrected total energy
-14.1817
eV
Raw total energy
-14.1817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

Na SrAu

Computed at

2025-04-14 11:54:41

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: agm044472564).

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 agm044472564
data_agm044472564
_cell_length_a     8.44862
_cell_length_b     8.44862
_cell_length_c     4.27608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.23311
_cell_volume       160.68913
_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 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.35370 0.64630 0.00000 1.00000
  Sr2 Sr 0.64630 0.35370 0.00000 1.00000
  Au1 Au 0.80702 0.19298 0.50000 1.00000
  Au2 Au 0.19298 0.80702 0.50000 1.00000
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