Navigation

HEAS Data Platform · Materials Science Database

Na2In2H5

Alexandria ALEX

Alex-ID: agm006285243 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2In2H5
Alex-ID
agm006285243
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.32
ų
Cell a
3.6419
Å
Cell b
6.3192
Å
Cell c
6.0474
Å
α angle
108.89
°
β angle
94.20
°
γ angle
88.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In2H5
Na
2.00 · 22.2%
In
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-24.1025
eV
Raw total energy
-24.1025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1062_spg12

Decomposition

NaH7 In NaH

Computed at

2024-01-29 01:53:39.143811

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: agm006285243).

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 agm006285243
data_agm006285243
_cell_length_a     3.64192
_cell_length_b     6.31923
_cell_length_c     6.04740
_cell_angle_alpha  108.89499
_cell_angle_beta   94.19939
_cell_angle_gamma  88.22282
_cell_volume       131.31855
_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 0.75362 0.47642 0.24327 1.00000
  Na2 Na 0.24638 0.52358 0.75673 1.00000
  In1 In 0.78807 0.00357 0.68986 1.00000
  In2 In 0.21193 0.99643 0.31014 1.00000
  H1 H 0.26983 0.31083 0.35662 1.00000
  H2 H 0.73017 0.68917 0.64338 1.00000
  H3 H 0.73267 0.31680 0.85172 1.00000
  H4 H 0.26733 0.68320 0.14828 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
Get direct link