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NaMg3H10

Alexandria ALEX

Alex-ID: agm095965315 · Space group: P1 (#1)

Basic Information

Formula
NaMg3H10
Alex-ID
agm095965315
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.36
ų
Cell a
6.8405
Å
Cell b
5.3393
Å
Cell c
7.7375
Å
α angle
112.10
°
β angle
134.51
°
γ angle
91.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg3H10
Na
1.00 · 7.1%
Mg
3.00 · 21.4%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-39.9315
eV
Raw total energy
-39.9315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
0.9219
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C10_164_spg1

Decomposition

MgH6 NaMgH3 MgH2

Computed at

2025-05-28 15:01:40

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: agm095965315).

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 agm095965315
data_agm095965315
_cell_length_a     6.84045
_cell_length_b     5.33928
_cell_length_c     7.73755
_cell_angle_alpha  112.10181
_cell_angle_beta   134.50708
_cell_angle_gamma  91.67906
_cell_volume       167.36004
_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 0.73028 0.72283 0.63897 1.00000
  Mg1 Mg 0.82197 0.06299 0.35031 1.00000
  Mg2 Mg 0.56252 0.30233 0.85099 1.00000
  Mg3 Mg 0.17213 0.64637 0.60421 1.00000
  H1 H 0.73220 0.32102 0.17841 1.00000
  H2 H 0.15657 0.32302 0.08701 1.00000
  H3 H 0.27019 0.87209 0.20178 1.00000
  H4 H 0.96648 0.44978 0.64011 1.00000
  H5 H 0.43195 0.87317 0.63904 1.00000
  H6 H 0.11952 0.75639 0.12194 1.00000
  H7 H 0.28049 0.28761 0.11317 1.00000
  H8 H 0.56961 0.71397 0.98893 1.00000
  H9 H 0.98211 0.91077 0.58463 1.00000
  H10 H 0.20397 0.25767 0.50049 1.00000
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