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NaMgH3

Alexandria ALEX

Alex-ID: agm002153299 · Space group: R-3c (#167)

Basic Information

Formula
NaMgH3
Alex-ID
agm002153299
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
110.42
ų
Cell a
5.3806
Å
Cell b
5.3806
Å
Cell c
5.3894
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgH3
Na
2.00 · 20.0%
Mg
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.2916
eV/atom
Corrected total energy
-28.1816
eV
Raw total energy
-28.1816
eV

Electronic Structure

Indirect band gap
3.5787
eV
Direct band gap
3.8145
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

NaMgH3

Computed at

2018-06-05 22:33:21

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: agm002153299).

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 agm002153299
data_agm002153299
_cell_length_a     5.38057
_cell_length_b     5.38057
_cell_length_c     5.38940
_cell_angle_alpha  60.05418
_cell_angle_beta   60.05418
_cell_angle_gamma  60.00000
_cell_volume       110.41718
_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 0.24643 0.24643 0.26070 1.00000
  Na2 Na 0.74643 0.74643 0.76070 1.00000
  Mg1 Mg 0.99590 0.99590 0.01229 1.00000
  Mg2 Mg 0.49590 0.49590 0.51229 1.00000
  H1 H 0.32302 0.74569 0.76254 1.00000
  H2 H 0.16876 0.32302 0.76254 1.00000
  H3 H 0.74569 0.16876 0.76254 1.00000
  H4 H 0.66876 0.24569 0.26254 1.00000
  H5 H 0.24569 0.82302 0.26254 1.00000
  H6 H 0.82302 0.66876 0.26254 1.00000
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