NaH
Alexandria ALEXAlex-ID: agm090003554 · Space group: C2/c (#15)
Basic Information
Formula
NaH
Alex-ID
agm090003554
Elements
2
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
761.22
ų
Cell a
5.7941
Å
Cell b
10.7406
Å
Cell c
12.5025
Å
α angle
78.06
°
β angle
89.90
°
γ angle
89.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaH
Na
24.00 · 50.0%
H
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0761
eV/atom
Formation energy
-0.1865
eV/atom
Corrected total energy
-118.3645
eV
Raw total energy
-118.3645
eV
Electronic Structure
Indirect band gap
2.9518
eV
Direct band gap
2.9638
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_12649_spg15
Decomposition
NaH
Computed at
2025-05-27 13:02:50
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: agm090003554).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm090003554
data_agm090003554
_cell_length_a 5.79406
_cell_length_b 10.74064
_cell_length_c 12.50254
_cell_angle_alpha 78.06037
_cell_angle_beta 89.89790
_cell_angle_gamma 89.97988
_cell_volume 761.22347
_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 0.28183 0.84569 0.21386 1.00000
Na2 Na 0.28608 0.15287 0.78702 1.00000
Na3 Na 0.71711 0.34689 0.71284 1.00000
Na4 Na 0.71422 0.65432 0.28576 1.00000
Na5 Na 0.85889 0.97353 0.87059 1.00000
Na6 Na 0.32774 0.81109 0.96469 1.00000
Na7 Na 0.85853 0.02594 0.12967 1.00000
Na8 Na 0.32956 0.18860 0.03568 1.00000
Na9 Na 0.67361 0.68854 0.53501 1.00000
Na10 Na 0.13747 0.47401 0.37188 1.00000
Na11 Na 0.14489 0.52572 0.63149 1.00000
Na12 Na 0.66899 0.31115 0.46399 1.00000
Na13 Na 0.21390 0.15322 0.28686 1.00000
Na14 Na 0.21799 0.84609 0.71361 1.00000
Na15 Na 0.78546 0.65395 0.78613 1.00000
Na16 Na 0.78309 0.34676 0.21294 1.00000
Na17 Na 0.64208 0.02629 0.62952 1.00000
Na18 Na 0.17080 0.18928 0.53546 1.00000
Na19 Na 0.64017 0.97361 0.37065 1.00000
Na20 Na 0.17173 0.81139 0.46456 1.00000
Na21 Na 0.83086 0.31055 0.96426 1.00000
Na22 Na 0.35592 0.52565 0.13096 1.00000
Na23 Na 0.36215 0.47335 0.87213 1.00000
Na24 Na 0.82670 0.68829 0.03515 1.00000
H1 H 0.49402 0.22291 0.62959 1.00000
H2 H 0.49206 0.77769 0.37016 1.00000
H3 H 0.01432 0.95780 0.32289 1.00000
H4 H 0.01606 0.04312 0.67737 1.00000
H5 H 0.50399 0.72188 0.12962 1.00000
H6 H 0.51831 0.36511 0.07568 1.00000
H7 H 0.50940 0.27676 0.87033 1.00000
H8 H 0.52017 0.63772 0.92188 1.00000
H9 H 0.51859 0.54258 0.67774 1.00000
H10 H 0.47841 0.13590 0.42325 1.00000
H11 H 0.48384 0.86349 0.57699 1.00000
H12 H 0.51191 0.45733 0.32286 1.00000
H13 H 0.00623 0.22261 0.12962 1.00000
H14 H 0.00738 0.77770 0.87011 1.00000
H15 H 0.48403 0.04253 0.17722 1.00000
H16 H 0.48542 0.95732 0.82250 1.00000
H17 H 0.98174 0.54226 0.17714 1.00000
H18 H 0.02152 0.13492 0.92383 1.00000
H19 H 0.98814 0.45682 0.82284 1.00000
H20 H 0.01652 0.86258 0.07769 1.00000
H21 H 0.99623 0.72184 0.62971 1.00000
H22 H 0.98204 0.36622 0.57513 1.00000
H23 H 0.97915 0.63889 0.42089 1.00000
H24 H 0.99073 0.27727 0.37026 1.00000
