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NaAl2GeO6

Alexandria ALEX

Alex-ID: agm004974136 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaAl2GeO6
Alex-ID
agm004974136
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
263.90
ų
Cell a
5.8419
Å
Cell b
7.0967
Å
Cell c
7.0967
Å
α angle
100.31
°
β angle
74.74
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl2GeO6
Na
2.00 · 10.0%
Al
4.00 · 20.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-2.6223
eV/atom
Corrected total energy
-138.7999
eV
Raw total energy
-130.3724
eV

Electronic Structure

Indirect band gap
0.7345
eV
Direct band gap
0.7450
eV
DOS at Fermi level
-0.5555
Total magnetisation
1.9489
μB

Additional Information

Prototype ID

ABC2D6_427_spg15

Decomposition

NaO4 Al2GeO5 NaAlGeO4 Al2O3

Computed at

2022-07-30 19:53:02.265339

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: agm004974136).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004974136
data_agm004974136
_cell_length_a     5.84187
_cell_length_b     7.09668
_cell_length_c     7.09668
_cell_angle_alpha  100.31359
_cell_angle_beta   74.73871
_cell_angle_gamma  74.73871
_cell_volume       263.90224
_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 0.25000 0.89649 0.10351 1.00000
  Na2 Na 0.75000 0.10351 0.89649 1.00000
  Al1 Al 0.34768 0.72854 0.55891 1.00000
  Al2 Al 0.15232 0.44109 0.27146 1.00000
  Al3 Al 0.65232 0.27146 0.44109 1.00000
  Al4 Al 0.84768 0.55891 0.72854 1.00000
  Ge1 Ge 0.25000 0.18716 0.81284 1.00000
  Ge2 Ge 0.75000 0.81284 0.18716 1.00000
  O1 O 0.20763 0.94580 0.77387 1.00000
  O2 O 0.29237 0.22613 0.05420 1.00000
  O3 O 0.79237 0.05420 0.22613 1.00000
  O4 O 0.70763 0.77387 0.94580 1.00000
  O5 O 0.46368 0.81792 0.34989 1.00000
  O6 O 0.03632 0.65011 0.18208 1.00000
  O7 O 0.53632 0.18208 0.65011 1.00000
  O8 O 0.96368 0.34989 0.81792 1.00000
  O9 O 0.07649 0.64764 0.57541 1.00000
  O10 O 0.42351 0.42459 0.35236 1.00000
  O11 O 0.92351 0.35236 0.42459 1.00000
  O12 O 0.57649 0.57541 0.64764 1.00000
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