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Ge5H2Rh5

Alexandria ALEX

Alex-ID: agm006359463 · Space group: C2/m (#12)

Basic Information

Formula
Ge5H2Rh5
Alex-ID
agm006359463
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.18
ų
Cell a
3.1819
Å
Cell b
3.1819
Å
Cell c
19.8208
Å
α angle
85.60
°
β angle
85.60
°
γ angle
54.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge5H2Rh5
Ge
5.00 · 41.7%
H
2.00 · 16.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-69.4138
eV
Raw total energy
-69.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_135_spg166

Decomposition

Ge2Rh3 GeH8 GeRh

Computed at

2024-02-23 22:24:44

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: agm006359463).

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 agm006359463
data_agm006359463
_cell_length_a     3.18187
_cell_length_b     3.18187
_cell_length_c     19.82076
_cell_angle_alpha  85.59913
_cell_angle_beta   85.59913
_cell_angle_gamma  54.21466
_cell_volume       162.18126
_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 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.71267 0.71267 0.90692 1.00000
  Ge3 Ge 0.79059 0.79059 0.68852 1.00000
  Ge4 Ge 0.20941 0.20941 0.31148 1.00000
  Ge5 Ge 0.28733 0.28733 0.09308 1.00000
  H1 H 0.99647 0.99647 0.20189 1.00000
  H2 H 0.00353 0.00353 0.79811 1.00000
  Rh1 Rh 0.13092 0.13092 0.59737 1.00000
  Rh2 Rh 0.69708 0.69708 0.20104 1.00000
  Rh3 Rh 0.30292 0.30292 0.79896 1.00000
  Rh4 Rh 0.86908 0.86908 0.40263 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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