Na4Be3Al3SiH12
Alexandria ALEXAlex-ID: agm078996751 · Space group: P1 (#1)
Basic Information
Formula
Na4Be3Al3SiH12
Alex-ID
agm078996751
Elements
5
Sites
46
Space group
P1 (#1)
Crystal system
triclinic
Volume
655.93
ų
Cell a
8.9676
Å
Cell b
8.4696
Å
Cell c
9.4532
Å
α angle
83.41
°
β angle
110.75
°
γ angle
102.07
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4Be3Al3SiH12
Na
8.00 · 17.4%
Be
6.00 · 13.0%
Al
6.00 · 13.0%
Si
2.00 · 4.3%
H
24.00 · 52.2%
Energy & Stability
Energy above hull
0.1429
eV/atom
Formation energy
-0.0951
eV/atom
Corrected total energy
-148.3582
eV
Raw total energy
-148.3582
eV
Electronic Structure
Indirect band gap
1.3626
eV
Direct band gap
1.4121
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C3D4E12_5_spg1
Decomposition
NaAlH4 NaBeH3 Na2BeH4 Si Al
Computed at
2025-05-29 14:27:27
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: agm078996751).
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 agm078996751
data_agm078996751
_cell_length_a 8.96763
_cell_length_b 8.46956
_cell_length_c 9.45325
_cell_angle_alpha 83.40823
_cell_angle_beta 110.74908
_cell_angle_gamma 102.07073
_cell_volume 655.92743
_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 0.79952 0.18883 0.59708 1.00000
Na2 Na 0.60826 0.51191 0.30955 1.00000
Na3 Na 0.97521 0.91542 0.34325 1.00000
Na4 Na 0.46017 0.68600 0.63150 1.00000
Na5 Na 0.84838 0.84954 0.89351 1.00000
Na6 Na 0.17057 0.62794 0.24319 1.00000
Na7 Na 0.23680 0.21749 0.12491 1.00000
Na8 Na 0.31502 0.23729 0.54966 1.00000
Be1 Be 0.51570 0.34773 0.01331 1.00000
Be2 Be 0.94739 0.52107 0.39532 1.00000
Be3 Be 0.49268 0.77768 0.91818 1.00000
Be4 Be 0.03912 0.61267 0.89664 1.00000
Be5 Be 0.31973 0.95588 0.37280 1.00000
Be6 Be 0.72359 0.84898 0.51150 1.00000
Al1 Al 0.30786 0.57596 0.98655 1.00000
Al2 Al 0.76938 0.38816 0.90018 1.00000
Al3 Al 0.60260 0.06348 0.05039 1.00000
Al4 Al 0.53928 0.95754 0.28893 1.00000
Al5 Al 0.97911 0.29255 0.30630 1.00000
Al6 Al 0.88474 0.61102 0.64466 1.00000
Si1 Si 0.88071 0.15508 0.05899 1.00000
Si2 Si 0.63183 0.42780 0.62900 1.00000
H1 H 0.37048 0.41816 0.92929 1.00000
H2 H 0.32452 0.50074 0.16246 1.00000
H3 H 0.33457 0.69329 0.82509 1.00000
H4 H 0.18120 0.71992 0.98969 1.00000
H5 H 0.60821 0.74140 0.86989 1.00000
H6 H 0.88303 0.64404 0.29023 1.00000
H7 H 0.66073 0.45241 0.00345 1.00000
H8 H 0.11210 0.47713 0.88766 1.00000
H9 H 0.49001 0.03558 0.42566 1.00000
H10 H 0.47269 0.94305 0.90216 1.00000
H11 H 0.71084 0.89239 0.64474 1.00000
H12 H 0.47903 0.19929 0.93321 1.00000
H13 H 0.56969 0.77235 0.39047 1.00000
H14 H 0.50096 0.70185 0.06606 1.00000
H15 H 0.31289 0.89125 0.23382 1.00000
H16 H 0.51788 0.30578 0.16273 1.00000
H17 H 0.02882 0.16202 0.46035 1.00000
H18 H 0.74393 0.00204 0.42231 1.00000
H19 H 0.83557 0.36279 0.36778 1.00000
H20 H 0.23047 0.08138 0.33945 1.00000
H21 H 0.01375 0.56208 0.55265 1.00000
H22 H 0.86125 0.78533 0.51814 1.00000
H23 H 0.93558 0.55729 0.98983 1.00000
H24 H 0.27412 0.82844 0.46747 1.00000
