GeH6C2(SO3)2

Alexandria ALEX

Alex-ID: agm005259191 · Space group: P4_12_12 (#92)

Alexandria Database API

Basic Information

Formula

GeH6C2(SO3)2

Alex-ID

agm005259191

Elements

Sites

Space group

P4_12_12 (#92)

Crystal system

tetragonal

Volume

829.44

Å³

Cell a

7.5762

Cell b

7.5762

Cell c

14.4504

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

GeH6C2(SO3)2

4.00 · 5.9%

24.00 · 35.3%

8.00 · 11.8%

24.00 · 35.3%

Energy & Stability

Energy above hull

0.2100

eV/atom

Formation energy

-1.1279

eV/atom

Corrected total energy

-398.7295

Raw total energy

-376.5668

Electronic Structure

Indirect band gap

5.2362

Direct band gap

5.2503

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D6E6_15_spg92

Decomposition

CO2 H2O GeS2 C

Computed at

2024-10-05 05:36:54

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: agm005259191).

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 agm005259191
data_agm005259191
_cell_length_a     7.57621
_cell_length_b     7.57621
_cell_length_c     14.45043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       829.43973
_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 0.30532 0.69468 0.75000 1.00000
  Ge2 Ge 0.69468 0.30532 0.25000 1.00000
  Ge3 Ge 0.19468 0.19468 0.50000 1.00000
  Ge4 Ge 0.80532 0.80532 0.00000 1.00000
  H1 H 0.31154 0.11898 0.83256 1.00000
  H2 H 0.68846 0.88102 0.33256 1.00000
  H3 H 0.61898 0.18846 0.58256 1.00000
  H4 H 0.38102 0.81154 0.08256 1.00000
  H5 H 0.88102 0.68846 0.66744 1.00000
  H6 H 0.11898 0.31154 0.16744 1.00000
  H7 H 0.18846 0.61898 0.41744 1.00000
  H8 H 0.81154 0.38102 0.91744 1.00000
  H9 H 0.07534 0.09260 0.84238 1.00000
  H10 H 0.92466 0.90740 0.34238 1.00000
  H11 H 0.59260 0.42466 0.59238 1.00000
  H12 H 0.40740 0.57534 0.09238 1.00000
  H13 H 0.90740 0.92466 0.65762 1.00000
  H14 H 0.09260 0.07534 0.15762 1.00000
  H15 H 0.42466 0.59260 0.40762 1.00000
  H16 H 0.57534 0.40740 0.90762 1.00000
  H17 H 0.18219 0.27399 0.89993 1.00000
  H18 H 0.81781 0.72601 0.39993 1.00000
  H19 H 0.77399 0.31781 0.64993 1.00000
  H20 H 0.22601 0.68219 0.14993 1.00000
  H21 H 0.72601 0.81781 0.60007 1.00000
  H22 H 0.27399 0.18219 0.10007 1.00000
  H23 H 0.31781 0.77399 0.35007 1.00000
  H24 H 0.68219 0.22601 0.85007 1.00000
  C1 C 0.18471 0.18722 0.83928 1.00000
  C2 C 0.81529 0.81278 0.33928 1.00000
  C3 C 0.68722 0.31529 0.58928 1.00000
  C4 C 0.31278 0.68471 0.08928 1.00000
  C5 C 0.81278 0.81529 0.66072 1.00000
  C6 C 0.18722 0.18471 0.16072 1.00000
  C7 C 0.31529 0.68722 0.41072 1.00000
  C8 C 0.68471 0.31278 0.91072 1.00000
  S1 S 0.15337 0.31936 0.73990 1.00000
  S2 S 0.84663 0.68064 0.23990 1.00000
  S3 S 0.81936 0.34663 0.48990 1.00000
  S4 S 0.18064 0.65337 0.98990 1.00000
  S5 S 0.68064 0.84663 0.76010 1.00000
  S6 S 0.31936 0.15337 0.26010 1.00000
  S7 S 0.34663 0.81936 0.51010 1.00000
  S8 S 0.65337 0.18064 0.01010 1.00000
  O1 O 0.32053 0.43308 0.73374 1.00000
  O2 O 0.67947 0.56692 0.23374 1.00000
  O3 O 0.93308 0.17947 0.48374 1.00000
  O4 O 0.06692 0.82053 0.98374 1.00000
  O5 O 0.56692 0.67947 0.76626 1.00000
  O6 O 0.43308 0.32053 0.26626 1.00000
  O7 O 0.17947 0.93308 0.51626 1.00000
  O8 O 0.82053 0.06692 0.01626 1.00000
  O9 O 0.14772 0.19630 0.66084 1.00000
  O10 O 0.85228 0.80370 0.16084 1.00000
  O11 O 0.69630 0.35228 0.41084 1.00000
  O12 O 0.30370 0.64772 0.91084 1.00000
  O13 O 0.80370 0.85228 0.83916 1.00000
  O14 O 0.19630 0.14772 0.33916 1.00000
  O15 O 0.35228 0.69630 0.58916 1.00000
  O16 O 0.64772 0.30370 0.08916 1.00000
  O17 O 0.99785 0.42979 0.75128 1.00000
  O18 O 0.00215 0.57021 0.25128 1.00000
  O19 O 0.92979 0.50215 0.50128 1.00000
  O20 O 0.07021 0.49785 0.00128 1.00000
  O21 O 0.57021 0.00215 0.74872 1.00000
  O22 O 0.42979 0.99785 0.24872 1.00000
  O23 O 0.50215 0.92979 0.49872 1.00000
  O24 O 0.49785 0.07021 0.99872 1.00000

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