NaAl3CdH12
Alexandria ALEXAlex-ID: agm006747166 · Space group: P2_1/c (#14)
Basic Information
Formula
NaAl3CdH12
Alex-ID
agm006747166
Elements
4
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
932.82
ų
Cell a
9.3403
Å
Cell b
8.4420
Å
Cell c
14.1068
Å
α angle
56.99
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaAl3CdH12
Na
4.00 · 5.9%
Al
12.00 · 17.6%
Cd
4.00 · 5.9%
H
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0786
eV/atom
Formation energy
-0.0685
eV/atom
Corrected total energy
-214.0797
eV
Raw total energy
-214.0797
eV
Electronic Structure
Indirect band gap
3.6246
eV
Direct band gap
3.6572
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D12_29_spg14
Decomposition
NaAlH12 AlH3 NaAlH4 Cd
Computed at
2024-01-27 10:38:21.715062
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: agm006747166).
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 agm006747166
data_agm006747166
_cell_length_a 9.34032
_cell_length_b 8.44201
_cell_length_c 14.10682
_cell_angle_alpha 56.99335
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 932.81533
_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 0.02761 0.13843 0.12177 1.00000
Na2 Na 0.52761 0.86157 0.37823 1.00000
Na3 Na 0.97239 0.86157 0.87823 1.00000
Na4 Na 0.47239 0.13843 0.62177 1.00000
Al1 Al 0.86924 0.75801 0.34945 1.00000
Al2 Al 0.36924 0.24199 0.15055 1.00000
Al3 Al 0.13076 0.24199 0.65055 1.00000
Al4 Al 0.63076 0.75801 0.84945 1.00000
Al5 Al 0.63988 0.48413 0.64013 1.00000
Al6 Al 0.13988 0.51587 0.85987 1.00000
Al7 Al 0.36012 0.51587 0.35987 1.00000
Al8 Al 0.86012 0.48413 0.14013 1.00000
Al9 Al 0.26224 0.96011 0.00070 1.00000
Al10 Al 0.76224 0.03989 0.49930 1.00000
Al11 Al 0.73776 0.03989 0.99930 1.00000
Al12 Al 0.23776 0.96011 0.50070 1.00000
Cd1 Cd 0.97092 0.63241 0.62043 1.00000
Cd2 Cd 0.47092 0.36759 0.87957 1.00000
Cd3 Cd 0.02908 0.36759 0.37957 1.00000
Cd4 Cd 0.52908 0.63241 0.12043 1.00000
H1 H 0.94060 0.61656 0.31481 1.00000
H2 H 0.44060 0.38344 0.18519 1.00000
H3 H 0.05940 0.38344 0.68519 1.00000
H4 H 0.55940 0.61656 0.81481 1.00000
H5 H 0.88138 0.63438 0.48986 1.00000
H6 H 0.38138 0.36562 0.01014 1.00000
H7 H 0.11862 0.36562 0.51014 1.00000
H8 H 0.61862 0.63438 0.98986 1.00000
H9 H 0.70422 0.78311 0.31287 1.00000
H10 H 0.20422 0.21689 0.18713 1.00000
H11 H 0.29578 0.21689 0.68713 1.00000
H12 H 0.79578 0.78311 0.81287 1.00000
H13 H 0.96755 0.94279 0.29991 1.00000
H14 H 0.46755 0.05721 0.20009 1.00000
H15 H 0.03245 0.05721 0.70009 1.00000
H16 H 0.53245 0.94279 0.79991 1.00000
H17 H 0.79073 0.47667 0.70299 1.00000
H18 H 0.29073 0.52333 0.79701 1.00000
H19 H 0.20927 0.52333 0.29701 1.00000
H20 H 0.70927 0.47667 0.20299 1.00000
H21 H 0.59017 0.70107 0.55878 1.00000
H22 H 0.09017 0.29893 0.94122 1.00000
H23 H 0.40983 0.29893 0.44122 1.00000
H24 H 0.90983 0.70107 0.05878 1.00000
H25 H 0.51936 0.37280 0.74304 1.00000
H26 H 0.01936 0.62720 0.75696 1.00000
H27 H 0.48064 0.62720 0.25696 1.00000
H28 H 0.98064 0.37280 0.24304 1.00000
H29 H 0.64510 0.36614 0.58066 1.00000
H30 H 0.14510 0.63386 0.91934 1.00000
H31 H 0.35490 0.63386 0.41934 1.00000
H32 H 0.85490 0.36614 0.08066 1.00000
H33 H 0.21395 0.95774 0.11133 1.00000
H34 H 0.71395 0.04226 0.38867 1.00000
H35 H 0.78605 0.04226 0.88867 1.00000
H36 H 0.28605 0.95774 0.61133 1.00000
H37 H 0.34557 0.75849 0.03970 1.00000
H38 H 0.84557 0.24151 0.46030 1.00000
H39 H 0.65443 0.24151 0.96030 1.00000
H40 H 0.15443 0.75849 0.53970 1.00000
H41 H 0.38776 0.12042 0.93020 1.00000
H42 H 0.88776 0.87958 0.56980 1.00000
H43 H 0.61224 0.87958 0.06980 1.00000
H44 H 0.11224 0.12042 0.43020 1.00000
H45 H 0.13769 0.99988 0.91188 1.00000
H46 H 0.63769 0.00012 0.58812 1.00000
H47 H 0.86231 0.00012 0.08812 1.00000
H48 H 0.36231 0.99988 0.41188 1.00000
