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NaMg2H7

Alexandria ALEX

Alex-ID: agm003508317 · Space group: Cmmm (#65)

Basic Information

Formula
NaMg2H7
Alex-ID
agm003508317
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
103.98
ų
Cell a
3.6866
Å
Cell b
5.7588
Å
Cell c
5.7588
Å
α angle
121.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2H7
Na
1.00 · 10.0%
Mg
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3723
eV/atom
Formation energy
0.1247
eV/atom
Corrected total energy
-25.9389
eV
Raw total energy
-25.9389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7625
eV
DOS at Fermi level
0.8336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

MgH6 NaMgH3 MgH2

Computed at

2022-03-12 21:01:12.707850

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: agm003508317).

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 agm003508317
data_agm003508317
_cell_length_a     3.68658
_cell_length_b     5.75877
_cell_length_c     5.75879
_cell_angle_alpha  121.73797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.97755
_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 0.00000 1.00000
  Mg1 Mg 0.50000 0.74651 0.25349 1.00000
  Mg2 Mg 0.50000 0.25349 0.74651 1.00000
  H1 H 0.00000 0.78181 0.21818 1.00000
  H2 H 0.00000 0.21819 0.78182 1.00000
  H3 H 0.50000 0.16474 0.38278 1.00000
  H4 H 0.50000 0.83526 0.61722 1.00000
  H5 H 0.50000 0.38278 0.16474 1.00000
  H6 H 0.50000 0.61722 0.83526 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
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