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NaSr(AsAu)2

Alexandria ALEX

Alex-ID: agm047237101 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
NaSr(AsAu)2
Alex-ID
agm047237101
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
146.89
ų
Cell a
4.4177
Å
Cell b
4.4177
Å
Cell c
8.6909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr(AsAu)2
Na
1.00 · 16.7%
Sr
1.00 · 16.7%
As
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.6262
eV/atom
Corrected total energy
-22.6196
eV
Raw total energy
-22.6196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1689
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

NaAu2 SrAsAu Na2AsAu As2Au

Computed at

2024-11-07 23:22:20.212025

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: agm047237101).

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 agm047237101
data_agm047237101
_cell_length_a     4.41771
_cell_length_b     4.41771
_cell_length_c     8.69095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.89014
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.24978 1.00000
  As2 As 0.66667 0.33333 0.75022 1.00000
  Au1 Au 0.33333 0.66667 0.73826 1.00000
  Au2 Au 0.66667 0.33333 0.26174 1.00000
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