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NaH6Au2S

Alexandria ALEX

Alex-ID: agm007463955 · Space group: C2/c (#15)

Basic Information

Formula
NaH6Au2S
Alex-ID
agm007463955
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
273.21
ų
Cell a
7.8925
Å
Cell b
7.8925
Å
Cell c
4.9101
Å
α angle
75.27
°
β angle
75.27
°
γ angle
102.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH6Au2S
Na
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%
S
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.1431
eV/atom
Corrected total energy
-65.7414
eV
Raw total energy
-64.4144
eV

Electronic Structure

Indirect band gap
0.0827
eV
Direct band gap
0.0827
eV
DOS at Fermi level
4.1563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1134_spg15

Decomposition

NaH3S H6Au Au

Computed at

2024-08-14 05:30:37.398119

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: agm007463955).

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 agm007463955
data_agm007463955
_cell_length_a     7.89245
_cell_length_b     7.89245
_cell_length_c     4.91008
_cell_angle_alpha  75.26733
_cell_angle_beta   75.26733
_cell_angle_gamma  102.27544
_cell_volume       273.21223
_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 0.68288 0.31712 0.75000 1.00000
  Na2 Na 0.31712 0.68288 0.25000 1.00000
  H1 H 0.01121 0.46204 0.55677 1.00000
  H2 H 0.53796 0.98879 0.94323 1.00000
  H3 H 0.98879 0.53796 0.44323 1.00000
  H4 H 0.46204 0.01121 0.05677 1.00000
  H5 H 0.20678 0.20704 0.57727 1.00000
  H6 H 0.79296 0.79322 0.92273 1.00000
  H7 H 0.79322 0.79296 0.42273 1.00000
  H8 H 0.20704 0.20678 0.07727 1.00000
  H9 H 0.44156 0.47485 0.78235 1.00000
  H10 H 0.52515 0.55844 0.71765 1.00000
  H11 H 0.55844 0.52515 0.21765 1.00000
  H12 H 0.47485 0.44156 0.28235 1.00000
  Au1 Au 0.20062 0.03410 0.37190 1.00000
  Au2 Au 0.96590 0.79938 0.12810 1.00000
  Au3 Au 0.79938 0.96590 0.62810 1.00000
  Au4 Au 0.03410 0.20062 0.87190 1.00000
  S1 S 0.21849 0.78151 0.75000 1.00000
  S2 S 0.78151 0.21849 0.25000 1.00000
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