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NaH2

Alexandria ALEX

Alex-ID: agm098488989 · Space group: P1 (#1)

Basic Information

Formula
NaH2
Alex-ID
agm098488989
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.90
ų
Cell a
6.1022
Å
Cell b
6.4879
Å
Cell c
6.9615
Å
α angle
114.23
°
β angle
111.99
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH2
Na
4.00 · 33.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-0.0086
eV/atom
Corrected total energy
-31.2975
eV
Raw total energy
-31.2975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1470
eV
DOS at Fermi level
1.6931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9444_spg1

Decomposition

NaH7 NaH

Computed at

2025-04-29 22:34:16

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: agm098488989).

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 agm098488989
data_agm098488989
_cell_length_a     6.10222
_cell_length_b     6.48790
_cell_length_c     6.96149
_cell_angle_alpha  114.22854
_cell_angle_beta   111.98999
_cell_angle_gamma  97.25905
_cell_volume       219.89791
_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 0.30239 0.31568 0.45288 1.00000
  Na2 Na 0.90055 0.66096 0.49877 1.00000
  Na3 Na 0.63971 0.96287 0.04941 1.00000
  Na4 Na 0.04946 0.62107 0.02727 1.00000
  H1 H 0.97531 0.12337 0.80177 1.00000
  H2 H 0.38389 0.40977 0.09398 1.00000
  H3 H 0.51984 0.78415 0.45109 1.00000
  H4 H 0.42854 0.07749 0.71355 1.00000
  H5 H 0.55468 0.85378 0.39272 1.00000
  H6 H 0.52835 0.20090 0.78164 1.00000
  H7 H 0.94810 0.15457 0.70193 1.00000
  H8 H 0.41424 0.48043 0.03499 1.00000
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