Navigation

HEAS Data Platform · Materials Science Database

Cu2Ge2H5

Alexandria ALEX

Alex-ID: agm007178593 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ge2H5
Alex-ID
agm007178593
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.27
ų
Cell a
6.5236
Å
Cell b
6.5236
Å
Cell c
5.8271
Å
α angle
61.99
°
β angle
61.99
°
γ angle
25.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ge2H5
Cu
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3703
eV/atom
Formation energy
0.3320
eV/atom
Corrected total energy
-30.7655
eV
Raw total energy
-30.7655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1062_spg12

Decomposition

GeH8 Cu Ge

Computed at

2024-01-27 16:59:34.299805

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: agm007178593).

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 agm007178593
data_agm007178593
_cell_length_a     6.52362
_cell_length_b     6.52362
_cell_length_c     5.82715
_cell_angle_alpha  61.99493
_cell_angle_beta   61.99493
_cell_angle_gamma  25.40919
_cell_volume       93.27011
_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
  Cu1 Cu 0.14271 0.14271 0.35531 1.00000
  Cu2 Cu 0.85729 0.85729 0.64469 1.00000
  Ge1 Ge 0.37113 0.37113 0.10865 1.00000
  Ge2 Ge 0.62887 0.62887 0.89135 1.00000
  H1 H 0.28446 0.28446 0.75929 1.00000
  H2 H 0.71554 0.71554 0.24071 1.00000
  H3 H 0.12558 0.12558 0.67845 1.00000
  H4 H 0.87442 0.87442 0.32155 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
Get direct link