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Na4Ge5O12

Alexandria ALEX

Alex-ID: agm005227150 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Na4Ge5O12
Alex-ID
agm005227150
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
225.78
ų
Cell a
5.2674
Å
Cell b
5.2674
Å
Cell c
9.3965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ge5O12
Na
4.00 · 19.0%
Ge
5.00 · 23.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-1.9781
eV/atom
Corrected total energy
-129.4018
eV
Raw total energy
-120.9743
eV

Electronic Structure

Indirect band gap
1.4127
eV
Direct band gap
1.4383
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C12_4_spg164

Decomposition

Na4Ge9O20 Na2GeO3

Computed at

2023-05-08 18:34:36.072282

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: agm005227150).

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 agm005227150
data_agm005227150
_cell_length_a     5.26737
_cell_length_b     5.26737
_cell_length_c     9.39653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.77992
_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 0.00000 0.00000 0.31000 1.00000
  Na2 Na 0.33333 0.66667 0.10052 1.00000
  Na3 Na 0.66667 0.33333 0.89948 1.00000
  Na4 Na 0.00000 0.00000 0.69000 1.00000
  Ge1 Ge 0.66667 0.33333 0.20916 1.00000
  Ge2 Ge 0.66667 0.33333 0.52019 1.00000
  Ge3 Ge 0.33333 0.66667 0.47981 1.00000
  Ge4 Ge 0.00000 0.00000 0.00000 1.00000
  Ge5 Ge 0.33333 0.66667 0.79084 1.00000
  O1 O 0.91817 0.67271 0.12135 1.00000
  O2 O 0.32729 0.24546 0.12135 1.00000
  O3 O 0.75454 0.08183 0.12135 1.00000
  O4 O 0.60084 0.57657 0.38038 1.00000
  O5 O 0.42343 0.02427 0.38038 1.00000
  O6 O 0.97573 0.39916 0.38038 1.00000
  O7 O 0.67271 0.75454 0.87865 1.00000
  O8 O 0.24546 0.91817 0.87865 1.00000
  O9 O 0.08183 0.32729 0.87865 1.00000
  O10 O 0.39916 0.42343 0.61962 1.00000
  O11 O 0.57657 0.97573 0.61962 1.00000
  O12 O 0.02427 0.60084 0.61962 1.00000
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