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Na3Mg2H9Au

Alexandria ALEX

Alex-ID: agm006716675 · Space group: P-3m1 (#164)

Basic Information

Formula
Na3Mg2H9Au
Alex-ID
agm006716675
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
170.09
ų
Cell a
5.4162
Å
Cell b
5.4162
Å
Cell c
6.6952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Mg2H9Au
Na
3.00 · 20.0%
Mg
2.00 · 13.3%
Au
1.00 · 6.7%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-41.6489
eV
Raw total energy
-41.6489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_118_spg164

Decomposition

NaH NaH7 NaMgH3 MgAu

Computed at

2023-12-21 17:59:33

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: agm006716675).

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 agm006716675
data_agm006716675
_cell_length_a     5.41616
_cell_length_b     5.41616
_cell_length_c     6.69521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.08946
_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 0.33333 0.66667 0.65054 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.66667 0.33333 0.34946 1.00000
  Mg1 Mg 0.33333 0.66667 0.15968 1.00000
  Mg2 Mg 0.66667 0.33333 0.84032 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  H1 H 0.83506 0.16494 0.65909 1.00000
  H2 H 0.83506 0.67014 0.65909 1.00000
  H3 H 0.32986 0.16494 0.65909 1.00000
  H4 H 0.67014 0.83506 0.34091 1.00000
  H5 H 0.16494 0.32986 0.34091 1.00000
  H6 H 0.16494 0.83506 0.34091 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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