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Na7H8

Alexandria ALEX

Alex-ID: agm090857573 · Space group: R-3 (#148)

Basic Information

Formula
Na7H8
Alex-ID
agm090857573
Elements
2
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
212.09
ų
Cell a
6.0322
Å
Cell b
6.0322
Å
Cell c
6.0322
Å
α angle
98.17
°
β angle
98.17
°
γ angle
98.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7H8
Na
7.00 · 46.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.1353
eV/atom
Corrected total energy
-37.1809
eV
Raw total energy
-37.1809
eV

Electronic Structure

Indirect band gap
0.0371
eV
Direct band gap
0.8507
eV
DOS at Fermi level
1.2964
Total magnetisation
0.9871
μB

Additional Information

Prototype ID

A7B8_109_spg148

Decomposition

NaH7 NaH

Computed at

2025-05-28 03:55:00

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: agm090857573).

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 agm090857573
data_agm090857573
_cell_length_a     6.03219
_cell_length_b     6.03219
_cell_length_c     6.03219
_cell_angle_alpha  98.16998
_cell_angle_beta   98.16998
_cell_angle_gamma  98.16998
_cell_volume       212.09069
_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 0.27768 0.11838 0.56475 1.00000
  Na2 Na 0.72232 0.88162 0.43525 1.00000
  Na3 Na 0.11838 0.56475 0.27768 1.00000
  Na4 Na 0.88162 0.43525 0.72232 1.00000
  Na5 Na 0.56475 0.27768 0.11838 1.00000
  Na6 Na 0.43525 0.72232 0.88162 1.00000
  Na7 Na 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64924 0.09240 0.78573 1.00000
  H2 H 0.35076 0.90760 0.21427 1.00000
  H3 H 0.09240 0.78573 0.64924 1.00000
  H4 H 0.90760 0.21427 0.35076 1.00000
  H5 H 0.78573 0.64924 0.09240 1.00000
  H6 H 0.21427 0.35076 0.90760 1.00000
  H7 H 0.44554 0.44554 0.44554 1.00000
  H8 H 0.55446 0.55446 0.55446 1.00000
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