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Na2Mg2H5

Alexandria ALEX

Alex-ID: agm006284033 · Space group: C2/m (#12)

Basic Information

Formula
Na2Mg2H5
Alex-ID
agm006284033
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.76
ų
Cell a
6.2127
Å
Cell b
6.2127
Å
Cell c
6.1526
Å
α angle
87.65
°
β angle
92.35
°
γ angle
150.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg2H5
Na
2.00 · 22.2%
Mg
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-22.8903
eV
Raw total energy
-22.8903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2122
eV
DOS at Fermi level
1.5538
Total magnetisation
0.6152
μB

Additional Information

Prototype ID

A2B2C5_9_spg12

Decomposition

NaMgH3 Mg NaH

Computed at

2025-04-28 16:56:53

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: agm006284033).

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 agm006284033
data_agm006284033
_cell_length_a     6.21273
_cell_length_b     6.21273
_cell_length_c     6.15264
_cell_angle_alpha  87.65434
_cell_angle_beta   92.34566
_cell_angle_gamma  150.24422
_cell_volume       117.75659
_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 0.41575 0.58425 0.67222 1.00000
  Na2 Na 0.58425 0.41575 0.32778 1.00000
  Mg1 Mg 0.15403 0.84597 0.87511 1.00000
  Mg2 Mg 0.84597 0.15403 0.12489 1.00000
  H1 H 0.24229 0.75771 0.16193 1.00000
  H2 H 0.75771 0.24229 0.83807 1.00000
  H3 H 0.09660 0.90340 0.59168 1.00000
  H4 H 0.90340 0.09660 0.40832 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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