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Na2MgInH6

Alexandria ALEX

Alex-ID: agm007393602 · Space group: P1 (#1)

Basic Information

Formula
Na2MgInH6
Alex-ID
agm007393602
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
137.28
ų
Cell a
5.1519
Å
Cell b
5.5825
Å
Cell c
6.8457
Å
α angle
134.19
°
β angle
82.94
°
γ angle
103.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgInH6
Na
2.00 · 20.0%
Mg
1.00 · 10.0%
In
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-26.6380
eV
Raw total energy
-26.6380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2189_spg2

Decomposition

NaMgH3 NaH7 NaH In

Computed at

2024-02-09 12:20:57

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: agm007393602).

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 agm007393602
data_agm007393602
_cell_length_a     5.15189
_cell_length_b     5.58246
_cell_length_c     6.84572
_cell_angle_alpha  134.19375
_cell_angle_beta   82.93930
_cell_angle_gamma  103.15293
_cell_volume       137.28041
_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 0.02144 0.72552 0.55380 1.00000
  Na2 Na 0.88821 0.68451 0.06129 1.00000
  Mg1 Mg 0.40586 0.27369 0.56611 1.00000
  In1 In 0.48677 0.07878 0.01874 1.00000
  H1 H 0.70186 0.64607 0.75168 1.00000
  H2 H 0.45426 0.18012 0.79538 1.00000
  H3 H 0.03928 0.11160 0.53338 1.00000
  H4 H 0.33832 0.41744 0.36752 1.00000
  H5 H 0.50642 0.90209 0.21379 1.00000
  H6 H 0.83438 0.31858 0.12311 1.00000
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