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CoGeH6

Alexandria ALEX

Alex-ID: agm079201771 · Space group: P1 (#1)

Basic Information

Formula
CoGeH6
Alex-ID
agm079201771
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
74.86
ų
Cell a
4.0471
Å
Cell b
5.3292
Å
Cell c
4.2733
Å
α angle
120.57
°
β angle
107.10
°
γ angle
89.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoGeH6
Co
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
0.1099
eV/atom
Corrected total energy
-30.3006
eV
Raw total energy
-30.3006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

GeH8 Co3GeH CoH

Computed at

2025-06-26 15:49:56

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: agm079201771).

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 agm079201771
data_agm079201771
_cell_length_a     4.04709
_cell_length_b     5.32918
_cell_length_c     4.27334
_cell_angle_alpha  120.56888
_cell_angle_beta   107.09580
_cell_angle_gamma  89.03947
_cell_volume       74.85699
_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
  Co1 Co 0.53576 0.96604 0.25627 1.00000
  Ge1 Ge 0.09208 0.83395 0.40650 1.00000
  H1 H 0.84245 0.11314 0.65966 1.00000
  H2 H 0.32195 0.18896 0.47242 1.00000
  H3 H 0.22044 0.82389 0.86431 1.00000
  H4 H 0.71784 0.13257 0.10695 1.00000
  H5 H 0.66896 0.68707 0.98795 1.00000
  H6 H 0.60053 0.25438 0.24594 1.00000
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