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NaMg2H8Au

Alexandria ALEX

Alex-ID: agm007276155 · Space group: C2/m (#12)

Basic Information

Formula
NaMg2H8Au
Alex-ID
agm007276155
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.31
ų
Cell a
5.9426
Å
Cell b
5.9426
Å
Cell c
6.3032
Å
α angle
75.35
°
β angle
75.35
°
γ angle
41.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2H8Au
Na
1.00 · 8.3%
Mg
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-34.4306
eV
Raw total energy
-34.4306
eV

Electronic Structure

Indirect band gap
2.1829
eV
Direct band gap
2.4163
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1109_spg1

Decomposition

MgH6 NaH7 NaMgH3 MgAu

Computed at

2024-02-07 20:56:17

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: agm007276155).

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 agm007276155
data_agm007276155
_cell_length_a     5.94260
_cell_length_b     5.94260
_cell_length_c     6.30317
_cell_angle_alpha  75.35305
_cell_angle_beta   75.35305
_cell_angle_gamma  41.61059
_cell_volume       142.30575
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.74214 0.74214 0.18342 1.00000
  Mg2 Mg 0.25786 0.25786 0.81658 1.00000
  H1 H 0.35360 0.80986 0.83486 1.00000
  H2 H 0.78123 0.78123 0.86790 1.00000
  H3 H 0.80986 0.35360 0.83486 1.00000
  H4 H 0.64640 0.19014 0.16514 1.00000
  H5 H 0.21877 0.21877 0.13210 1.00000
  H6 H 0.19014 0.64640 0.16514 1.00000
  H7 H 0.62830 0.62830 0.44356 1.00000
  H8 H 0.37170 0.37170 0.55644 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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