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NaZn(H4Au)2

Alexandria ALEX

Alex-ID: agm007199226 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaZn(H4Au)2
Alex-ID
agm007199226
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.48
ų
Cell a
5.6983
Å
Cell b
4.5616
Å
Cell c
7.4744
Å
α angle
87.21
°
β angle
67.78
°
γ angle
51.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn(H4Au)2
Na
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-34.6647
eV
Raw total energy
-34.6647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

NaH9 NaH6Au ZnAu H6Au

Computed at

2024-01-28 17:03:04.847955

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: agm007199226).

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 agm007199226
data_agm007199226
_cell_length_a     5.69834
_cell_length_b     4.56160
_cell_length_c     7.47439
_cell_angle_alpha  87.20573
_cell_angle_beta   67.78078
_cell_angle_gamma  51.70634
_cell_volume       136.47868
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.73875 0.93390 0.58556 1.00000
  H2 H 0.43356 0.74808 0.79372 1.00000
  H3 H 0.26125 0.06610 0.41444 1.00000
  H4 H 0.02376 0.75152 0.79145 1.00000
  H5 H 0.97624 0.24848 0.20855 1.00000
  H6 H 0.79231 0.46875 0.94660 1.00000
  H7 H 0.20769 0.53125 0.05340 1.00000
  H8 H 0.56644 0.25192 0.20628 1.00000
  Au1 Au 0.74984 0.72658 0.77291 1.00000
  Au2 Au 0.25016 0.27342 0.22709 1.00000
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