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GeH6C

Alexandria ALEX

Alex-ID: agm079443695 · Space group: P1 (#1)

Basic Information

Formula
GeH6C
Alex-ID
agm079443695
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.78
ų
Cell a
4.7693
Å
Cell b
4.6993
Å
Cell c
7.9458
Å
α angle
91.04
°
β angle
140.20
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH6C
Ge
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
-0.0140
eV/atom
Corrected total energy
-33.3915
eV
Raw total energy
-33.3915
eV

Electronic Structure

Indirect band gap
1.8770
eV
Direct band gap
2.2451
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_115_spg12

Decomposition

H4C Ge GeH8

Computed at

2025-06-27 10:12:04

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: agm079443695).

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 agm079443695
data_agm079443695
_cell_length_a     4.76934
_cell_length_b     4.69930
_cell_length_c     7.94579
_cell_angle_alpha  91.04442
_cell_angle_beta   140.19626
_cell_angle_gamma  104.52143
_cell_volume       103.77636
_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 0.83460 0.98181 0.85929 1.00000
  H1 H 0.66471 0.47555 0.21994 1.00000
  H2 H 0.67538 0.25215 0.41202 1.00000
  H3 H 0.97949 0.66255 0.55311 1.00000
  H4 H 0.03852 0.72809 0.00131 1.00000
  H5 H 0.18493 0.41459 0.51644 1.00000
  H6 H 0.74614 0.03322 0.01390 1.00000
  C1 C 0.87622 0.45204 0.42398 1.00000
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