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NaH

Alexandria ALEX

Alex-ID: agm071024284 · Space group: P1 (#1)

Basic Information

Formula
NaH
Alex-ID
agm071024284
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.41
ų
Cell a
3.3538
Å
Cell b
6.8600
Å
Cell c
9.9217
Å
α angle
99.94
°
β angle
76.52
°
γ angle
104.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH
Na
6.00 · 50.0%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-28.6134
eV
Raw total energy
-28.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2537
eV
DOS at Fermi level
1.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_12141_spg8

Decomposition

NaH

Computed at

2025-05-29 10:12:41

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: agm071024284).

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 agm071024284
data_agm071024284
_cell_length_a     3.35385
_cell_length_b     6.85995
_cell_length_c     9.92168
_cell_angle_alpha  99.93932
_cell_angle_beta   76.51938
_cell_angle_gamma  104.39907
_cell_volume       213.40991
_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 0.80422 0.71716 0.49247 1.00000
  Na2 Na 0.07372 0.20647 0.44847 1.00000
  Na3 Na 0.56818 0.86899 0.20161 1.00000
  Na4 Na 0.31885 0.01877 0.93672 1.00000
  Na5 Na 0.64390 0.50031 0.84829 1.00000
  Na6 Na 0.84386 0.35726 0.16147 1.00000
  H1 H 0.69661 0.80513 0.95749 1.00000
  H2 H 0.20107 0.11355 0.18868 1.00000
  H3 H 0.62898 0.04438 0.67344 1.00000
  H4 H 0.98976 0.29515 0.92232 1.00000
  H5 H 0.78555 0.10737 0.71777 1.00000
  H6 H 0.44531 0.96547 0.45126 1.00000
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