NaAlGe3O8
Alexandria ALEXAlex-ID: agm021825834 · Space group: C2/c (#15)
Basic Information
Formula
NaAlGe3O8
Alex-ID
agm021825834
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
773.66
ų
Cell a
8.0353
Å
Cell b
8.0353
Å
Cell c
13.4819
Å
α angle
86.05
°
β angle
93.95
°
γ angle
63.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaAlGe3O8
Na
4.00 · 7.7%
Al
4.00 · 7.7%
Ge
12.00 · 23.1%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0173
eV/atom
Formation energy
-2.3870
eV/atom
Corrected total energy
-358.4549
eV
Raw total energy
-335.9817
eV
Electronic Structure
Indirect band gap
3.1245
eV
Direct band gap
3.1267
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D8_18_spg15
Decomposition
NaAlGe3O8
Computed at
2024-12-11 19:58:46
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: agm021825834).
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 agm021825834
data_agm021825834
_cell_length_a 8.03525
_cell_length_b 8.03525
_cell_length_c 13.48192
_cell_angle_alpha 86.04772
_cell_angle_beta 93.95228
_cell_angle_gamma 63.69769
_cell_volume 773.65839
_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 0.68225 0.79884 0.93069 1.00000
Na2 Na 0.79884 0.68225 0.56931 1.00000
Na3 Na 0.20116 0.31775 0.43069 1.00000
Na4 Na 0.31775 0.20116 0.06931 1.00000
Al1 Al 0.38035 0.89507 0.67154 1.00000
Al2 Al 0.10493 0.61965 0.17154 1.00000
Al3 Al 0.89507 0.38035 0.82846 1.00000
Al4 Al 0.61965 0.10493 0.32846 1.00000
Ge1 Ge 0.60040 0.12928 0.66251 1.00000
Ge2 Ge 0.93630 0.22738 0.61373 1.00000
Ge3 Ge 0.28035 0.57348 0.61089 1.00000
Ge4 Ge 0.57348 0.28035 0.88911 1.00000
Ge5 Ge 0.22738 0.93630 0.88627 1.00000
Ge6 Ge 0.87072 0.39960 0.16251 1.00000
Ge7 Ge 0.12928 0.60040 0.83749 1.00000
Ge8 Ge 0.42652 0.71965 0.11089 1.00000
Ge9 Ge 0.77262 0.06370 0.11373 1.00000
Ge10 Ge 0.06370 0.77262 0.38627 1.00000
Ge11 Ge 0.71965 0.42652 0.38911 1.00000
Ge12 Ge 0.39960 0.87072 0.33749 1.00000
O1 O 0.17251 0.08566 0.62027 1.00000
O2 O 0.41017 0.33201 0.59868 1.00000
O3 O 0.39707 0.86225 0.80360 1.00000
O4 O 0.61252 0.12856 0.79436 1.00000
O5 O 0.57069 0.93415 0.63685 1.00000
O6 O 0.41660 0.68821 0.61859 1.00000
O7 O 0.81415 0.08925 0.61643 1.00000
O8 O 0.66799 0.58983 0.09868 1.00000
O9 O 0.91434 0.82749 0.12027 1.00000
O10 O 0.08925 0.81415 0.88357 1.00000
O11 O 0.68821 0.41660 0.88141 1.00000
O12 O 0.13775 0.60293 0.30360 1.00000
O13 O 0.87144 0.38748 0.29436 1.00000
O14 O 0.93415 0.57069 0.86315 1.00000
O15 O 0.63357 0.11118 0.99500 1.00000
O16 O 0.36643 0.88882 0.00500 1.00000
O17 O 0.06585 0.42931 0.13685 1.00000
O18 O 0.86225 0.39707 0.69640 1.00000
O19 O 0.12856 0.61252 0.70564 1.00000
O20 O 0.91075 0.18585 0.11643 1.00000
O21 O 0.31179 0.58340 0.11859 1.00000
O22 O 0.08566 0.17251 0.87973 1.00000
O23 O 0.33201 0.41017 0.90132 1.00000
O24 O 0.58340 0.31179 0.38141 1.00000
O25 O 0.18585 0.91075 0.38357 1.00000
O26 O 0.42931 0.06585 0.36315 1.00000
O27 O 0.11118 0.63357 0.50500 1.00000
O28 O 0.88882 0.36643 0.49500 1.00000
O29 O 0.60293 0.13775 0.19640 1.00000
O30 O 0.38748 0.87144 0.20564 1.00000
O31 O 0.58983 0.66799 0.40132 1.00000
O32 O 0.82749 0.91434 0.37973 1.00000
