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Ge(HRh)2

Alexandria ALEX

Alex-ID: agm007282816 · Space group: C2/c (#15)

Basic Information

Formula
Ge(HRh)2
Alex-ID
agm007282816
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
108.00
ų
Cell a
4.8865
Å
Cell b
4.8865
Å
Cell c
4.7804
Å
α angle
78.82
°
β angle
78.82
°
γ angle
77.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(HRh)2
Ge
2.00 · 20.0%
H
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.2397
eV/atom
Corrected total energy
-53.9966
eV
Raw total energy
-53.9966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1367_spg2

Decomposition

H8Rh3 Ge2Rh3 H2

Computed at

2024-03-05 07:10:21.808695

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: agm007282816).

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 agm007282816
data_agm007282816
_cell_length_a     4.88653
_cell_length_b     4.88653
_cell_length_c     4.78045
_cell_angle_alpha  78.82067
_cell_angle_beta   78.82067
_cell_angle_gamma  77.65692
_cell_volume       108.00141
_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 0.21136 0.78864 0.75000 1.00000
  Ge2 Ge 0.78864 0.21136 0.25000 1.00000
  H1 H 0.76962 0.57988 0.63319 1.00000
  H2 H 0.57988 0.76962 0.13319 1.00000
  H3 H 0.23038 0.42012 0.36681 1.00000
  H4 H 0.42012 0.23038 0.86681 1.00000
  Rh1 Rh 0.33066 0.06989 0.26358 1.00000
  Rh2 Rh 0.06989 0.33066 0.76358 1.00000
  Rh3 Rh 0.93011 0.66934 0.23642 1.00000
  Rh4 Rh 0.66934 0.93011 0.73642 1.00000
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