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Na2(HAu)3

Alexandria ALEX

Alex-ID: agm007254722 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na2(HAu)3
Alex-ID
agm007254722
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
251.63
ų
Cell a
5.6923
Å
Cell b
5.6923
Å
Cell c
12.2436
Å
α angle
92.83
°
β angle
92.83
°
γ angle
39.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(HAu)3
Na
4.00 · 25.0%
H
6.00 · 37.5%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-0.1039
eV/atom
Corrected total energy
-46.0417
eV
Raw total energy
-46.0417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1950
eV
DOS at Fermi level
2.8102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_246_spg8

Decomposition

NaH6Au NaH2Au NaAu2

Computed at

2024-06-24 12:04:47.542851

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: agm007254722).

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 agm007254722
data_agm007254722
_cell_length_a     5.69233
_cell_length_b     5.69233
_cell_length_c     12.24359
_cell_angle_alpha  92.83393
_cell_angle_beta   92.83393
_cell_angle_gamma  39.43038
_cell_volume       251.62762
_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 0.40711 0.40711 0.88867 1.00000
  Na2 Na 0.98874 0.98874 0.64018 1.00000
  Na3 Na 0.60985 0.60985 0.35233 1.00000
  Na4 Na 0.66903 0.66903 0.05744 1.00000
  H1 H 0.21630 0.21630 0.74373 1.00000
  H2 H 0.14858 0.14858 0.18606 1.00000
  H3 H 0.06412 0.06412 0.46525 1.00000
  H4 H 0.82955 0.82955 0.18004 1.00000
  H5 H 0.04131 0.04131 0.97577 1.00000
  H6 H 0.74230 0.74230 0.56819 1.00000
  Au1 Au 0.25339 0.25339 0.51743 1.00000
  Au2 Au 0.31317 0.31317 0.26325 1.00000
  Au3 Au 0.12466 0.12466 0.86404 1.00000
  Au4 Au 0.71623 0.71623 0.71583 1.00000
  Au5 Au 0.98779 0.98779 0.17082 1.00000
  Au6 Au 0.90785 0.90785 0.41532 1.00000
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