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NaInH3

Alexandria ALEX

Alex-ID: agm003733201 · Space group: R-3 (#148)

Basic Information

Formula
NaInH3
Alex-ID
agm003733201
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
139.61
ų
Cell a
5.8748
Å
Cell b
5.8727
Å
Cell c
5.7746
Å
α angle
59.43
°
β angle
59.41
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInH3
Na
2.00 · 20.0%
In
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2279
eV/atom
Formation energy
0.0899
eV/atom
Corrected total energy
-26.7167
eV
Raw total energy
-26.7167
eV

Electronic Structure

Indirect band gap
0.5941
eV
Direct band gap
0.9179
eV
DOS at Fermi level
-0.0592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_35_spg148

Decomposition

NaH7 In NaH

Computed at

2022-04-15 23:18:55.978067

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: agm003733201).

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 agm003733201
data_agm003733201
_cell_length_a     5.87483
_cell_length_b     5.87272
_cell_length_c     5.77460
_cell_angle_alpha  59.43068
_cell_angle_beta   59.41153
_cell_angle_gamma  59.98243
_cell_volume       139.61402
_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 0.36932 0.36934 0.89208 1.00000
  Na2 Na 0.63068 0.63065 0.10792 1.00000
  In1 In 0.85682 0.85688 0.42951 1.00000
  In2 In 0.14318 0.14312 0.57049 1.00000
  H1 H 0.79073 0.45105 0.72166 1.00000
  H2 H 0.03646 0.79075 0.72161 1.00000
  H3 H 0.45087 0.03665 0.72164 1.00000
  H4 H 0.20927 0.54895 0.27834 1.00000
  H5 H 0.96355 0.20925 0.27838 1.00000
  H6 H 0.54913 0.96335 0.27836 1.00000
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