Na3Al3CuGe3IO12
Alexandria ALEXAlex-ID: agm010318392 · Space group: Cc (#9)
Basic Information
Formula
Na3Al3CuGe3IO12
Alex-ID
agm010318392
Elements
6
Sites
46
Space group
Cc (#9)
Crystal system
monoclinic
Volume
768.92
ų
Cell a
9.1554
Å
Cell b
9.1554
Å
Cell c
9.1733
Å
α angle
89.99
°
β angle
90.01
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3Al3CuGe3IO12
Na
6.00 · 13.0%
Al
6.00 · 13.0%
Cu
2.00 · 4.3%
Ge
6.00 · 13.0%
I
2.00 · 4.3%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0211
eV/atom
Formation energy
-2.4148
eV/atom
Corrected total energy
-299.5880
eV
Raw total energy
-282.7330
eV
Electronic Structure
Indirect band gap
0.9648
eV
Direct band gap
0.9648
eV
DOS at Fermi level
-0.2886
Total magnetisation
0.3150
μB
Additional Information
Prototype ID
ABC3D3E3F12_0_spg9
Decomposition
NaAlGe3O8 AlCuO2 Na4Al3Ge3IO12 Cu3I4 Cu
Computed at
2024-12-31 16:09:38
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: agm010318392).
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 agm010318392
data_agm010318392
_cell_length_a 9.15541
_cell_length_b 9.15541
_cell_length_c 9.17326
_cell_angle_alpha 89.99473
_cell_angle_beta 90.00527
_cell_angle_gamma 89.99453
_cell_volume 768.91606
_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 0.32038 0.18360 0.81152 1.00000
Na2 Na 0.18033 0.31535 0.31227 1.00000
Na3 Na 0.81640 0.67962 0.31152 1.00000
Na4 Na 0.81313 0.31318 0.67936 1.00000
Na5 Na 0.68465 0.81967 0.81227 1.00000
Na6 Na 0.68682 0.18687 0.17936 1.00000
Al1 Al 0.49640 0.50220 0.24831 1.00000
Al2 Al 0.24990 0.99398 0.49668 1.00000
Al3 Al 0.00082 0.24970 0.99447 1.00000
Al4 Al 0.00602 0.75010 0.99668 1.00000
Al5 Al 0.75030 0.99918 0.49447 1.00000
Al6 Al 0.49780 0.50360 0.74831 1.00000
Cu1 Cu 0.31363 0.81309 0.18641 1.00000
Cu2 Cu 0.18691 0.68637 0.68641 1.00000
Ge1 Ge 0.49563 0.74941 0.49761 1.00000
Ge2 Ge 0.25059 0.50437 0.99761 1.00000
Ge3 Ge 0.00422 0.99834 0.74805 1.00000
Ge4 Ge 0.00166 0.99578 0.24805 1.00000
Ge5 Ge 0.75023 0.50054 0.99441 1.00000
Ge6 Ge 0.49946 0.24977 0.49441 1.00000
I1 I 0.47342 0.97300 0.02755 1.00000
I2 I 0.02700 0.52658 0.52755 1.00000
O1 O 0.42249 0.65240 0.64890 1.00000
O2 O 0.42793 0.35084 0.34727 1.00000
O3 O 0.35214 0.85044 0.41626 1.00000
O4 O 0.36018 0.13714 0.56509 1.00000
O5 O 0.34760 0.57751 0.14890 1.00000
O6 O 0.36483 0.42729 0.86444 1.00000
O7 O 0.14956 0.64786 0.91626 1.00000
O8 O 0.13991 0.36239 0.06630 1.00000
O9 O 0.15226 0.92214 0.64877 1.00000
O10 O 0.13551 0.07117 0.36302 1.00000
O11 O 0.07786 0.84774 0.14877 1.00000
O12 O 0.07277 0.14911 0.84668 1.00000
O13 O 0.92883 0.86449 0.86302 1.00000
O14 O 0.93569 0.14025 0.13926 1.00000
O15 O 0.85089 0.92723 0.34668 1.00000
O16 O 0.85975 0.06431 0.63926 1.00000
O17 O 0.86286 0.63982 0.06509 1.00000
O18 O 0.84775 0.34769 0.92909 1.00000
O19 O 0.64916 0.57207 0.84727 1.00000
O20 O 0.64161 0.43632 0.13983 1.00000
O21 O 0.63761 0.86009 0.56630 1.00000
O22 O 0.65231 0.15225 0.42909 1.00000
O23 O 0.57271 0.63517 0.36444 1.00000
O24 O 0.56368 0.35839 0.63983 1.00000
