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Ge2(SO4)3

Alexandria ALEX

Alex-ID: agm007971033 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ge2(SO4)3
Alex-ID
agm007971033
Elements
3
Sites
34
Space group
R-3 (#148)
Crystal system
trigonal
Volume
476.87
ų
Cell a
8.1627
Å
Cell b
8.1624
Å
Cell c
9.5126
Å
α angle
64.61
°
β angle
64.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2(SO4)3
Ge
4.00 · 11.8%
S
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8832
eV/atom
Corrected total energy
-226.2588
eV
Raw total energy
-205.4230
eV

Electronic Structure

Indirect band gap
3.4817
eV
Direct band gap
3.5123
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C12_5_spg155

Decomposition

Ge2(SO4)3

Computed at

2025-03-05 10:16:37

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: agm007971033).

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 agm007971033
data_agm007971033
_cell_length_a     8.16267
_cell_length_b     8.16236
_cell_length_c     9.51261
_cell_angle_alpha  64.60712
_cell_angle_beta   64.60430
_cell_angle_gamma  60.00274
_cell_volume       476.87094
_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
  Ge1 Ge 0.12536 0.12525 0.62377 1.00000
  Ge2 Ge 0.33763 0.33760 0.98722 1.00000
  Ge3 Ge 0.66237 0.66240 0.01278 1.00000
  Ge4 Ge 0.87464 0.87475 0.37623 1.00000
  S1 S 0.72606 0.44293 0.77619 1.00000
  S2 S 0.94528 0.27407 0.22380 1.00000
  S3 S 0.55712 0.94536 0.22372 1.00000
  S4 S 0.44288 0.05464 0.77628 1.00000
  S5 S 0.05472 0.72593 0.77620 1.00000
  S6 S 0.27394 0.55707 0.22381 1.00000
  O1 O 0.52052 0.15518 0.11071 1.00000
  O2 O 0.21381 0.52061 0.11063 1.00000
  O3 O 0.75250 0.57618 0.61715 1.00000
  O4 O 0.84784 0.23165 0.78215 1.00000
  O5 O 0.15515 0.21374 0.11090 1.00000
  O6 O 0.76840 0.86184 0.21772 1.00000
  O7 O 0.94563 0.24781 0.38292 1.00000
  O8 O 0.51114 0.47263 0.84862 1.00000
  O9 O 0.83266 0.48895 0.15114 1.00000
  O10 O 0.42394 0.94587 0.38282 1.00000
  O11 O 0.86183 0.15224 0.21777 1.00000
  O12 O 0.52742 0.83268 0.15116 1.00000
  O13 O 0.47258 0.16732 0.84884 1.00000
  O14 O 0.13817 0.84776 0.78223 1.00000
  O15 O 0.57606 0.05413 0.61718 1.00000
  O16 O 0.16734 0.51105 0.84886 1.00000
  O17 O 0.48886 0.52737 0.15138 1.00000
  O18 O 0.05437 0.75219 0.61708 1.00000
  O19 O 0.23160 0.13816 0.78228 1.00000
  O20 O 0.84484 0.78626 0.88910 1.00000
  O21 O 0.15216 0.76835 0.21785 1.00000
  O22 O 0.24750 0.42382 0.38285 1.00000
  O23 O 0.78619 0.47939 0.88937 1.00000
  O24 O 0.47948 0.84482 0.88929 1.00000
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