Na4Al3Ge3HO13
Alexandria ALEXAlex-ID: agm006307779 · Space group: R3c (#161)
Basic Information
Formula
Na4Al3Ge3HO13
Alex-ID
agm006307779
Elements
5
Sites
48
Space group
R3c (#161)
Crystal system
trigonal
Volume
727.73
ų
Cell a
8.9950
Å
Cell b
8.9950
Å
Cell c
8.9950
Å
α angle
90.40
°
β angle
90.40
°
γ angle
90.40
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4Al3Ge3HO13
Na
8.00 · 16.7%
Al
6.00 · 12.5%
Ge
6.00 · 12.5%
H
2.00 · 4.2%
O
26.00 · 54.2%
Energy & Stability
Energy above hull
0.0021
eV/atom
Formation energy
-2.5260
eV/atom
Corrected total energy
-317.3685
eV
Raw total energy
-299.1089
eV
Electronic Structure
Indirect band gap
3.3172
eV
Direct band gap
3.3185
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2185
μB
Additional Information
Prototype ID
AB3C3D4E13_0_spg161
Decomposition
NaAlGeO4 Na2GeO3 NaAlO2 H2O
Computed at
2024-10-26 23:51:15.291733
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: agm006307779).
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 agm006307779
data_agm006307779
_cell_length_a 8.99498
_cell_length_b 8.99498
_cell_length_c 8.99498
_cell_angle_alpha 90.39785
_cell_angle_beta 90.39785
_cell_angle_gamma 90.39785
_cell_volume 727.72705
_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 0.84546 0.84575 0.16529 1.00000
Na2 Na 0.14571 0.14571 0.14571 1.00000
Na3 Na 0.34546 0.66529 0.34575 1.00000
Na4 Na 0.66529 0.34575 0.34546 1.00000
Na5 Na 0.64571 0.64571 0.64571 1.00000
Na6 Na 0.34575 0.34546 0.66529 1.00000
Na7 Na 0.16529 0.84546 0.84575 1.00000
Na8 Na 0.84575 0.16529 0.84546 1.00000
Al1 Al 0.50179 0.75020 0.00055 1.00000
Al2 Al 0.00179 0.50055 0.25020 1.00000
Al3 Al 0.25020 0.00179 0.50055 1.00000
Al4 Al 0.75020 0.00055 0.50179 1.00000
Al5 Al 0.00055 0.50179 0.75020 1.00000
Al6 Al 0.50055 0.25020 0.00179 1.00000
Ge1 Ge 0.75043 0.50186 0.00024 1.00000
Ge2 Ge 0.25043 0.50024 0.00186 1.00000
Ge3 Ge 0.50024 0.00186 0.25043 1.00000
Ge4 Ge 0.00186 0.25043 0.50024 1.00000
Ge5 Ge 0.00024 0.75043 0.50186 1.00000
Ge6 Ge 0.50186 0.00024 0.75043 1.00000
H1 H 0.42354 0.42354 0.42354 1.00000
H2 H 0.92354 0.92354 0.92354 1.00000
O1 O 0.98661 0.98661 0.98661 1.00000
O2 O 0.36050 0.64201 0.08430 1.00000
O3 O 0.64291 0.36049 0.08370 1.00000
O4 O 0.86050 0.58430 0.14201 1.00000
O5 O 0.14097 0.41596 0.14069 1.00000
O6 O 0.58370 0.86049 0.14291 1.00000
O7 O 0.41596 0.14069 0.14097 1.00000
O8 O 0.35932 0.92039 0.35934 1.00000
O9 O 0.64201 0.08430 0.36050 1.00000
O10 O 0.08370 0.64291 0.36049 1.00000
O11 O 0.92039 0.35934 0.35932 1.00000
O12 O 0.85932 0.85934 0.42039 1.00000
O13 O 0.14069 0.14097 0.41596 1.00000
O14 O 0.48661 0.48661 0.48661 1.00000
O15 O 0.14201 0.86050 0.58430 1.00000
O16 O 0.86049 0.14291 0.58370 1.00000
O17 O 0.91596 0.64097 0.64069 1.00000
O18 O 0.08430 0.36050 0.64201 1.00000
O19 O 0.64069 0.91596 0.64097 1.00000
O20 O 0.36049 0.08370 0.64291 1.00000
O21 O 0.42039 0.85932 0.85934 1.00000
O22 O 0.58430 0.14201 0.86050 1.00000
O23 O 0.85934 0.42039 0.85932 1.00000
O24 O 0.14291 0.58370 0.86049 1.00000
O25 O 0.64097 0.64069 0.91596 1.00000
O26 O 0.35934 0.35932 0.92039 1.00000
