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Na2H3Au

Alexandria ALEX

Alex-ID: agm007647525 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2H3Au
Alex-ID
agm007647525
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.07
ų
Cell a
3.4651
Å
Cell b
5.5974
Å
Cell c
8.7158
Å
α angle
83.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H3Au
Na
4.00 · 33.3%
H
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.1842
eV/atom
Corrected total energy
-33.4793
eV
Raw total energy
-33.4793
eV

Electronic Structure

Indirect band gap
1.1745
eV
Direct band gap
1.7550
eV
DOS at Fermi level
-0.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_10_spg63

Decomposition

NaH2Au NaH

Computed at

2024-10-22 07:40:22.477681

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: agm007647525).

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 agm007647525
data_agm007647525
_cell_length_a     3.46510
_cell_length_b     5.59742
_cell_length_c     8.71583
_cell_angle_alpha  83.82358
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.06768
_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 0.75000 0.71321 0.60869 1.00000
  Na2 Na 0.25000 0.28679 0.39131 1.00000
  Na3 Na 0.75000 0.24178 0.01343 1.00000
  Na4 Na 0.25000 0.75822 0.98657 1.00000
  H1 H 0.25000 0.89299 0.72683 1.00000
  H2 H 0.75000 0.10701 0.27317 1.00000
  H3 H 0.75000 0.27210 0.61815 1.00000
  H4 H 0.25000 0.72790 0.38185 1.00000
  H5 H 0.25000 0.43324 0.84637 1.00000
  H6 H 0.75000 0.56676 0.15363 1.00000
  Au1 Au 0.75000 0.80793 0.25821 1.00000
  Au2 Au 0.25000 0.19207 0.74179 1.00000
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