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Na2GeS3O7

Alexandria ALEX

Alex-ID: agm005257631 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2GeS3O7
Alex-ID
agm005257631
Elements
4
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
485.52
ų
Cell a
6.7724
Å
Cell b
9.2044
Å
Cell c
9.2772
Å
α angle
116.22
°
β angle
100.43
°
γ angle
101.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2GeS3O7
Na
4.00 · 15.4%
Ge
2.00 · 7.7%
S
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.5144
eV/atom
Formation energy
-1.4862
eV/atom
Corrected total energy
-147.3304
eV
Raw total energy
-133.5176
eV

Electronic Structure

Indirect band gap
1.5699
eV
Direct band gap
1.6058
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_46_spg2

Decomposition

Na2S2O7 Na2SO4 GeO2 S8O

Computed at

2023-05-11 04:21:49.415611

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: agm005257631).

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 agm005257631
data_agm005257631
_cell_length_a     6.77243
_cell_length_b     9.20438
_cell_length_c     9.27717
_cell_angle_alpha  116.22422
_cell_angle_beta   100.42968
_cell_angle_gamma  101.01958
_cell_volume       485.51518
_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 0.84153 0.46541 0.63401 1.00000
  Na2 Na 0.15847 0.53459 0.36599 1.00000
  Na3 Na 0.59871 0.47260 0.19828 1.00000
  Na4 Na 0.40129 0.52740 0.80172 1.00000
  Ge1 Ge 0.82767 0.85828 0.81989 1.00000
  Ge2 Ge 0.17233 0.14172 0.18011 1.00000
  S1 S 0.69302 0.24257 0.83627 1.00000
  S2 S 0.30698 0.75743 0.16373 1.00000
  S3 S 0.72093 0.86865 0.55706 1.00000
  S4 S 0.27907 0.13135 0.44294 1.00000
  S5 S 0.79259 0.08365 0.08161 1.00000
  S6 S 0.20741 0.91635 0.91839 1.00000
  O1 O 0.71306 0.67372 0.81056 1.00000
  O2 O 0.28694 0.32628 0.18944 1.00000
  O3 O 0.88382 0.77717 0.47234 1.00000
  O4 O 0.11618 0.22283 0.52766 1.00000
  O5 O 0.55218 0.34635 0.88764 1.00000
  O6 O 0.44782 0.65365 0.11236 1.00000
  O7 O 0.87289 0.61067 0.46317 1.00000
  O8 O 0.12711 0.38933 0.53683 1.00000
  O9 O 0.78043 0.25259 0.07906 1.00000
  O10 O 0.21957 0.74741 0.92094 1.00000
  O11 O 0.88756 0.32836 0.82243 1.00000
  O12 O 0.11244 0.67164 0.17757 1.00000
  O13 O 0.49911 0.24966 0.51654 1.00000
  O14 O 0.50089 0.75034 0.48346 1.00000
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