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NaMgH3

Alexandria ALEX

Alex-ID: agm079040355 · Space group: P1 (#1)

Basic Information

Formula
NaMgH3
Alex-ID
agm079040355
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.47
ų
Cell a
5.3991
Å
Cell b
5.4526
Å
Cell c
5.3235
Å
α angle
114.98
°
β angle
114.78
°
γ angle
89.13
°

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
0.0640
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-27.5689
eV
Raw total energy
-27.5689
eV

Electronic Structure

Indirect band gap
3.2459
eV
Direct band gap
3.3022
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_51_spg2

Decomposition

NaMgH3

Computed at

2025-05-26 21:24:58

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: agm079040355).

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 agm079040355
data_agm079040355
_cell_length_a     5.39907
_cell_length_b     5.45256
_cell_length_c     5.32346
_cell_angle_alpha  114.97555
_cell_angle_beta   114.77568
_cell_angle_gamma  89.13380
_cell_volume       126.46750
_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 0.45901 0.35562 0.19152 1.00000
  Na2 Na 0.14707 0.64227 0.72844 1.00000
  Mg1 Mg 0.98237 0.98154 0.32137 1.00000
  Mg2 Mg 0.56126 0.01575 0.57121 1.00000
  H1 H 0.75505 0.75698 0.37968 1.00000
  H2 H 0.31174 0.24742 0.69553 1.00000
  H3 H 0.26512 0.99700 0.16663 1.00000
  H4 H 0.72217 0.01183 0.96908 1.00000
  H5 H 0.24684 0.71087 0.40160 1.00000
  H6 H 0.80329 0.28072 0.57495 1.00000
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