NaLi2AlH6
Alexandria ALEXAlex-ID: agm075690909 · Space group: P1 (#1)
Basic Information
Formula
NaLi2AlH6
Alex-ID
agm075690909
Elements
4
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
591.49
ų
Cell a
4.9761
Å
Cell b
5.0062
Å
Cell c
27.3750
Å
α angle
84.54
°
β angle
84.97
°
γ angle
60.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaLi2AlH6
Na
6.00 · 10.0%
Li
12.00 · 20.0%
Al
6.00 · 10.0%
H
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0373
eV/atom
Formation energy
-0.2948
eV/atom
Corrected total energy
-187.6733
eV
Raw total energy
-187.6733
eV
Electronic Structure
Indirect band gap
2.4128
eV
Direct band gap
2.6591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D6_3181_spg1
Decomposition
Na2LiAlH6 Li3AlH6
Computed at
2025-05-27 03:35:00
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: agm075690909).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm075690909
data_agm075690909
_cell_length_a 4.97614
_cell_length_b 5.00625
_cell_length_c 27.37501
_cell_angle_alpha 84.53584
_cell_angle_beta 84.96615
_cell_angle_gamma 60.72373
_cell_volume 591.48597
_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 0.95066 0.01912 0.36380 1.00000
Na2 Na 0.90093 0.22655 0.64306 1.00000
Na3 Na 0.22514 0.52376 0.72085 1.00000
Na4 Na 0.39986 0.19551 0.95257 1.00000
Na5 Na 0.70816 0.49974 0.02460 1.00000
Na6 Na 0.64041 0.71845 0.29937 1.00000
Li1 Li 0.04085 0.81102 0.07688 1.00000
Li2 Li 0.07134 0.89356 0.88838 1.00000
Li3 Li 0.27002 0.31755 0.42123 1.00000
Li4 Li 0.32108 0.41729 0.24283 1.00000
Li5 Li 0.86710 0.19594 0.76505 1.00000
Li6 Li 0.56052 0.91227 0.58909 1.00000
Li7 Li 0.69206 0.10084 0.16116 1.00000
Li8 Li 0.51809 0.83771 0.77480 1.00000
Li9 Li 0.56875 0.30365 0.50489 1.00000
Li10 Li 0.02017 0.43117 0.15945 1.00000
Li11 Li 0.74066 0.55365 0.90254 1.00000
Li12 Li 0.89443 0.63738 0.50185 1.00000
Al1 Al 0.22993 0.95844 0.50455 1.00000
Al2 Al 0.43302 0.23976 0.83802 1.00000
Al3 Al 0.35921 0.77678 0.15985 1.00000
Al4 Al 0.05587 0.84823 0.98792 1.00000
Al5 Al 0.29541 0.36852 0.33214 1.00000
Al6 Al 0.56419 0.87867 0.67856 1.00000
H1 H 0.61332 0.17001 0.29215 1.00000
H2 H 0.23960 0.96283 0.71887 1.00000
H3 H 0.22114 0.69513 0.29445 1.00000
H4 H 0.77110 0.55356 0.71815 1.00000
H5 H 0.08379 0.30508 0.29155 1.00000
H6 H 0.66368 0.08339 0.71472 1.00000
H7 H 0.87764 0.79050 0.63756 1.00000
H8 H 0.73827 0.04412 0.02832 1.00000
H9 H 0.35960 0.19862 0.63960 1.00000
H10 H 0.13583 0.52533 0.02777 1.00000
H11 H 0.46390 0.67845 0.64202 1.00000
H12 H 0.26230 0.92635 0.02731 1.00000
H13 H 0.38345 0.64506 0.95042 1.00000
H14 H 0.97744 0.56716 0.37226 1.00000
H15 H 0.96617 0.18030 0.95055 1.00000
H16 H 0.36919 0.04171 0.36986 1.00000
H17 H 0.84709 0.76236 0.95009 1.00000
H18 H 0.50708 0.43116 0.37286 1.00000
H19 H 0.06018 0.07786 0.12573 1.00000
H20 H 0.42264 0.94101 0.87559 1.00000
H21 H 0.35852 0.50861 0.12255 1.00000
H22 H 0.68863 0.24613 0.87675 1.00000
H23 H 0.68272 0.78269 0.12589 1.00000
H24 H 0.12466 0.51109 0.87100 1.00000
H25 H 0.95870 0.26966 0.46847 1.00000
H26 H 0.63066 0.46542 0.19590 1.00000
H27 H 0.24095 0.66343 0.46989 1.00000
H28 H 0.34924 0.07142 0.19453 1.00000
H29 H 0.52935 0.99296 0.46856 1.00000
H30 H 0.05949 0.74259 0.19607 1.00000
H31 H 0.47353 0.50411 0.79512 1.00000
H32 H 0.53006 0.65610 0.53865 1.00000
H33 H 0.19022 0.21488 0.79673 1.00000
H34 H 0.23101 0.22341 0.54242 1.00000
H35 H 0.75499 0.95105 0.80600 1.00000
H36 H 0.90598 0.95089 0.53821 1.00000
