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Na3As3Au

Alexandria ALEX

Alex-ID: agm047953312 · Space group: C2/m (#12)

Basic Information

Formula
Na3As3Au
Alex-ID
agm047953312
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.05
ų
Cell a
5.8429
Å
Cell b
5.8429
Å
Cell c
14.2810
Å
α angle
68.85
°
β angle
111.15
°
γ angle
134.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3As3Au
Na
6.00 · 42.9%
As
6.00 · 42.9%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.3675
eV/atom
Corrected total energy
-47.5110
eV
Raw total energy
-47.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0741
eV
DOS at Fermi level
3.6473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2358_spg12

Decomposition

Na3As7 NaAs Na2AsAu

Computed at

2025-02-25 01:08:03

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: agm047953312).

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 agm047953312
data_agm047953312
_cell_length_a     5.84291
_cell_length_b     5.84291
_cell_length_c     14.28101
_cell_angle_alpha  68.85361
_cell_angle_beta   111.14639
_cell_angle_gamma  134.11686
_cell_volume       322.04601
_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 0.83330 0.16670 0.87294 1.00000
  Na2 Na 0.16670 0.83330 0.12706 1.00000
  Na3 Na 0.52448 0.47552 0.27287 1.00000
  Na4 Na 0.47552 0.52448 0.72713 1.00000
  Na5 Na 0.67951 0.32049 0.57918 1.00000
  Na6 Na 0.32049 0.67951 0.42082 1.00000
  As1 As 0.59181 0.40819 0.96676 1.00000
  As2 As 0.40819 0.59181 0.03324 1.00000
  As3 As 0.96577 0.03423 0.57386 1.00000
  As4 As 0.03423 0.96577 0.42614 1.00000
  As5 As 0.81733 0.18267 0.27643 1.00000
  As6 As 0.18267 0.81733 0.72357 1.00000
  Au1 Au 0.87405 0.12595 0.11493 1.00000
  Au2 Au 0.12595 0.87405 0.88507 1.00000
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