Na2ZnH18
Alexandria ALEXAlex-ID: agm094802633 · Space group: Pa-3 (#205)
Basic Information
Formula
Na2ZnH18
Alex-ID
agm094802633
Elements
3
Sites
84
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
714.88
ų
Cell a
8.9429
Å
Cell b
8.9413
Å
Cell c
8.9409
Å
α angle
90.28
°
β angle
89.44
°
γ angle
89.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnH18
Na
8.00 · 9.5%
Zn
4.00 · 4.8%
H
72.00 · 85.7%
Energy & Stability
Energy above hull
0.1700
eV/atom
Formation energy
0.0608
eV/atom
Corrected total energy
-243.8186
eV
Raw total energy
-243.8186
eV
Electronic Structure
Indirect band gap
0.3869
eV
Direct band gap
0.3881
eV
DOS at Fermi level
1.6659
Total magnetisation
8.0362
μB
Additional Information
Prototype ID
AB2C18_3_spg205
Decomposition
NaZnH9 NaH9
Computed at
2025-05-26 19:40:11
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: agm094802633).
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 agm094802633
data_agm094802633
_cell_length_a 8.94293
_cell_length_b 8.94127
_cell_length_c 8.94089
_cell_angle_alpha 90.27998
_cell_angle_beta 89.43802
_cell_angle_gamma 89.80265
_cell_volume 714.87675
_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 0.29819 0.20360 0.20159 1.00000
Na2 Na 0.70205 0.79618 0.79820 1.00000
Na3 Na 0.69917 0.70258 0.29994 1.00000
Na4 Na 0.29987 0.29661 0.70086 1.00000
Na5 Na 0.19932 0.80118 0.70069 1.00000
Na6 Na 0.80009 0.19957 0.29878 1.00000
Na7 Na 0.79896 0.30083 0.80066 1.00000
Na8 Na 0.20189 0.70002 0.20010 1.00000
Zn1 Zn 0.00040 0.00057 0.99953 1.00000
Zn2 Zn 0.99975 0.50014 0.50023 1.00000
Zn3 Zn 0.49945 0.99944 0.49971 1.00000
Zn4 Zn 0.50042 0.49983 0.00045 1.00000
H1 H 0.41149 0.65763 0.05336 1.00000
H2 H 0.58950 0.34201 0.94782 1.00000
H3 H 0.59058 0.15493 0.44681 1.00000
H4 H 0.40846 0.84379 0.55247 1.00000
H5 H 0.09020 0.34549 0.55652 1.00000
H6 H 0.90907 0.65469 0.44405 1.00000
H7 H 0.91306 0.84504 0.94092 1.00000
H8 H 0.08789 0.15614 0.05798 1.00000
H9 H 0.94574 0.40888 0.34514 1.00000
H10 H 0.05385 0.59159 0.65521 1.00000
H11 H 0.55870 0.58501 0.84333 1.00000
H12 H 0.44223 0.41443 0.15754 1.00000
H13 H 0.44414 0.08616 0.65805 1.00000
H14 H 0.55431 0.91257 0.34126 1.00000
H15 H 0.05484 0.90992 0.15421 1.00000
H16 H 0.94606 0.09113 0.84477 1.00000
H17 H 0.65422 0.93929 0.58655 1.00000
H18 H 0.34467 0.05947 0.41272 1.00000
H19 H 0.15554 0.55575 0.40998 1.00000
H20 H 0.84394 0.44460 0.59054 1.00000
H21 H 0.34558 0.44283 0.91165 1.00000
H22 H 0.65533 0.55679 0.08920 1.00000
H23 H 0.84283 0.05491 0.08852 1.00000
H24 H 0.15814 0.94659 0.91047 1.00000
H25 H 0.37991 0.93078 0.17750 1.00000
H26 H 0.62064 0.06902 0.82088 1.00000
H27 H 0.62022 0.42891 0.32116 1.00000
H28 H 0.37920 0.57008 0.68028 1.00000
H29 H 0.11726 0.07187 0.67608 1.00000
H30 H 0.88145 0.92840 0.32210 1.00000
H31 H 0.88368 0.57071 0.82536 1.00000
H32 H 0.11708 0.43030 0.17527 1.00000
H33 H 0.82239 0.38185 0.07229 1.00000
H34 H 0.17899 0.61932 0.92817 1.00000
H35 H 0.67401 0.61590 0.56951 1.00000
H36 H 0.32530 0.38303 0.43136 1.00000
H37 H 0.32527 0.11813 0.93097 1.00000
H38 H 0.67679 0.88181 0.06861 1.00000
H39 H 0.17777 0.88108 0.42810 1.00000
H40 H 0.82033 0.11920 0.57112 1.00000
H41 H 0.92902 0.82491 0.61696 1.00000
H42 H 0.07002 0.17545 0.38228 1.00000
H43 H 0.42816 0.67643 0.38121 1.00000
H44 H 0.57129 0.32159 0.61995 1.00000
H45 H 0.07116 0.32320 0.88108 1.00000
H46 H 0.92967 0.67862 0.11963 1.00000
H47 H 0.57042 0.17709 0.12037 1.00000
H48 H 0.43021 0.82193 0.87944 1.00000
H49 H 0.61084 0.82846 0.06596 1.00000
H50 H 0.39063 0.17218 0.93418 1.00000
H51 H 0.39159 0.32968 0.43352 1.00000
H52 H 0.60769 0.66922 0.56726 1.00000
H53 H 0.88784 0.17056 0.56902 1.00000
H54 H 0.11073 0.82913 0.43065 1.00000
H55 H 0.11179 0.67158 0.93157 1.00000
H56 H 0.88954 0.32952 0.06879 1.00000
H57 H 0.93178 0.61220 0.17227 1.00000
H58 H 0.06873 0.38935 0.82811 1.00000
H59 H 0.56714 0.38792 0.67342 1.00000
H60 H 0.43253 0.61027 0.32752 1.00000
H61 H 0.43406 0.88720 0.82531 1.00000
H62 H 0.56619 0.11211 0.17480 1.00000
H63 H 0.06776 0.10889 0.32916 1.00000
H64 H 0.93142 0.89150 0.67003 1.00000
H65 H 0.82869 0.93185 0.38924 1.00000
H66 H 0.17027 0.06817 0.60912 1.00000
H67 H 0.32683 0.56772 0.61389 1.00000
H68 H 0.67283 0.43159 0.38736 1.00000
H69 H 0.17024 0.43308 0.10846 1.00000
H70 H 0.83050 0.56778 0.89216 1.00000
H71 H 0.67389 0.06640 0.88660 1.00000
H72 H 0.32631 0.93383 0.11209 1.00000
