Ge7H18O23

Alexandria ALEX

Alex-ID: agm005236959 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ge7H18O23

Alex-ID

agm005236959

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

480.38

Å³

Cell a

7.7525

Cell b

7.8337

Cell c

7.9149

α angle

89.87

β angle

90.51

γ angle

88.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge7H18O23

7.00 · 14.6%

18.00 · 37.5%

23.00 · 47.9%

Energy & Stability

Energy above hull

0.0502

eV/atom

Formation energy

-1.6404

eV/atom

Corrected total energy

-283.4144

Raw total energy

-267.2618

Electronic Structure

Indirect band gap

3.2184

Direct band gap

3.2536

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A7B18C23_1_spg1

Decomposition

H2O GeO2

Computed at

2024-10-04 22:07:40

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: agm005236959).

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 agm005236959
data_agm005236959
_cell_length_a     7.75255
_cell_length_b     7.83366
_cell_length_c     7.91492
_cell_angle_alpha  89.86836
_cell_angle_beta   90.50654
_cell_angle_gamma  88.03391
_cell_volume       480.37607
_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 0.15537 0.87988 0.85997 1.00000
  Ge2 Ge 0.87141 0.13836 0.87633 1.00000
  Ge3 Ge 0.16169 0.13002 0.13786 1.00000
  Ge4 Ge 0.88872 0.85984 0.14399 1.00000
  Ge5 Ge 0.02371 0.49199 0.99813 1.00000
  Ge6 Ge 0.51892 0.99073 0.99607 1.00000
  Ge7 Ge 0.01719 0.00858 0.48993 1.00000
  H1 H 0.88717 0.27836 0.58744 1.00000
  H2 H 0.81142 0.55785 0.55646 1.00000
  H3 H 0.99385 0.49632 0.47160 1.00000
  H4 H 0.59884 0.63014 0.07211 1.00000
  H5 H 0.65833 0.46852 0.96619 1.00000
  H6 H 0.44930 0.99512 0.36720 1.00000
  H7 H 0.34083 0.93167 0.54738 1.00000
  H8 H 0.55459 0.87041 0.52040 1.00000
  H9 H 0.20455 0.46060 0.30789 1.00000
  H10 H 0.20461 0.64665 0.38443 1.00000
  H11 H 0.34356 0.47378 0.58168 1.00000
  H12 H 0.25514 0.56437 0.80300 1.00000
  H13 H 0.44271 0.36751 0.73027 1.00000
  H14 H 0.58071 0.65919 0.69506 1.00000
  H15 H 0.74263 0.77892 0.72005 1.00000
  H16 H 0.62462 0.41113 0.18099 1.00000
  H17 H 0.76105 0.23612 0.21756 1.00000
  H18 H 0.76105 0.39117 0.35790 1.00000
  O1 O 0.13193 0.88115 0.11298 1.00000
  O2 O 0.13127 0.12396 0.89177 1.00000
  O3 O 0.90745 0.89166 0.86082 1.00000
  O4 O 0.88909 0.11275 0.11820 1.00000
  O5 O 0.14638 0.62413 0.85406 1.00000
  O6 O 0.39029 0.86265 0.86608 1.00000
  O7 O 0.16917 0.89150 0.61852 1.00000
  O8 O 0.87016 0.37738 0.88205 1.00000
  O9 O 0.63336 0.13458 0.86924 1.00000
  O10 O 0.88763 0.15209 0.62636 1.00000
  O11 O 0.16772 0.36736 0.12336 1.00000
  O12 O 0.39802 0.09368 0.15826 1.00000
  O13 O 0.13882 0.14508 0.36887 1.00000
  O14 O 0.91101 0.62673 0.13501 1.00000
  O15 O 0.65448 0.84385 0.11146 1.00000
  O16 O 0.88381 0.87356 0.37761 1.00000
  O17 O 0.87598 0.45902 0.50404 1.00000
  O18 O 0.56957 0.50910 0.04768 1.00000
  O19 O 0.46015 0.95840 0.48911 1.00000
  O20 O 0.20478 0.52656 0.41730 1.00000
  O21 O 0.40193 0.48173 0.69474 1.00000
  O22 O 0.67121 0.71995 0.63458 1.00000
  O23 O 0.68281 0.32462 0.27864 1.00000

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