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Na3MgH8

Alexandria ALEX

Alex-ID: agm094909847 · Space group: P1 (#1)

Basic Information

Formula
Na3MgH8
Alex-ID
agm094909847
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.78
ų
Cell a
5.3904
Å
Cell b
5.7390
Å
Cell c
6.3177
Å
α angle
116.19
°
β angle
63.02
°
γ angle
88.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgH8
Na
3.00 · 25.0%
Mg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.0782
eV/atom
Corrected total energy
-32.4080
eV
Raw total energy
-32.4080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.7863
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3C8_559_spg71

Decomposition

NaH7 NaMgH3 NaH

Computed at

2025-05-28 22:51:57

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: agm094909847).

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 agm094909847
data_agm094909847
_cell_length_a     5.39035
_cell_length_b     5.73897
_cell_length_c     6.31773
_cell_angle_alpha  116.18884
_cell_angle_beta   63.02066
_cell_angle_gamma  88.38917
_cell_volume       149.78403
_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 0.69534 0.91766 0.60322 1.00000
  Na2 Na 0.12559 0.28817 0.45253 1.00000
  Na3 Na 0.46307 0.58269 0.03064 1.00000
  Mg1 Mg 0.96847 0.03449 0.97762 1.00000
  H1 H 0.82421 0.73938 0.80564 1.00000
  H2 H 0.24398 0.23023 0.02529 1.00000
  H3 H 0.88489 0.21064 0.80868 1.00000
  H4 H 0.01023 0.89667 0.19847 1.00000
  H5 H 0.45026 0.39724 0.61601 1.00000
  H6 H 0.44065 0.65601 0.43012 1.00000
  H7 H 0.32431 0.53472 0.73290 1.00000
  H8 H 0.56899 0.51212 0.31888 1.00000
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