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Na(Mg2H)2

Alexandria ALEX

Alex-ID: agm096014077 · Space group: Pm (#6)

Basic Information

Formula
Na(Mg2H)2
Alex-ID
agm096014077
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
152.03
ų
Cell a
3.1618
Å
Cell b
5.1020
Å
Cell c
9.4247
Å
α angle
89.68
°
β angle
89.98
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Mg2H)2
Na
1.00 · 14.3%
Mg
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-13.7661
eV
Raw total energy
-13.7661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2012_spg2

Decomposition

NaMgH3 Mg NaH

Computed at

2025-04-10 19:18:39

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: agm096014077).

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 agm096014077
data_agm096014077
_cell_length_a     3.16176
_cell_length_b     5.10198
_cell_length_c     9.42472
_cell_angle_alpha  89.67916
_cell_angle_beta   89.97526
_cell_angle_gamma  90.00772
_cell_volume       152.02999
_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 0.28794 0.95591 0.93215 1.00000
  Mg1 Mg 0.28476 0.50611 0.36645 1.00000
  Mg2 Mg 0.28464 0.97815 0.57198 1.00000
  Mg3 Mg 0.78469 0.00962 0.27466 1.00000
  Mg4 Mg 0.78492 0.46772 0.70300 1.00000
  H1 H 0.78790 0.00728 0.08091 1.00000
  H2 H 0.28516 0.57521 0.57084 1.00000
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