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Na2In2H5

Alexandria ALEX

Alex-ID: agm007370720 · Space group: P1 (#1)

Basic Information

Formula
Na2In2H5
Alex-ID
agm007370720
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.07
ų
Cell a
3.5775
Å
Cell b
5.5844
Å
Cell c
7.0265
Å
α angle
94.32
°
β angle
98.66
°
γ angle
93.14
°

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
0.1409
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-24.4055
eV
Raw total energy
-24.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_150_spg38

Decomposition

NaH7 In NaH

Computed at

2024-02-08 01:48:41

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: agm007370720).

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 agm007370720
data_agm007370720
_cell_length_a     3.57751
_cell_length_b     5.58437
_cell_length_c     7.02650
_cell_angle_alpha  94.32273
_cell_angle_beta   98.66402
_cell_angle_gamma  93.13598
_cell_volume       138.06871
_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 0.32102 0.70667 0.90835 1.00000
  Na2 Na 0.90771 0.22649 0.20074 1.00000
  In1 In 0.38292 0.75675 0.40619 1.00000
  In2 In 0.73632 0.17718 0.69465 1.00000
  H1 H 0.19957 0.23972 0.60291 1.00000
  H2 H 0.38115 0.95910 0.19577 1.00000
  H3 H 0.79014 0.45830 0.86675 1.00000
  H4 H 0.44439 0.49009 0.22812 1.00000
  H5 H 0.83678 0.98570 0.89652 1.00000
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