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Ga4GeRh7

Alexandria ALEX

Alex-ID: agm003664539 · Space group: C2/m (#12)

Basic Information

Formula
Ga4GeRh7
Alex-ID
agm003664539
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.11
ų
Cell a
4.4751
Å
Cell b
7.4379
Å
Cell c
6.4254
Å
α angle
78.45
°
β angle
69.62
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4GeRh7
Ga
4.00 · 33.3%
Ge
1.00 · 8.3%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-71.8105
eV
Raw total energy
-71.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Ga2GeRh5 GaRh

Computed at

2022-04-08 22:52:27.300977

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: agm003664539).

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 agm003664539
data_agm003664539
_cell_length_a     4.47510
_cell_length_b     7.43794
_cell_length_c     6.42543
_cell_angle_alpha  78.45237
_cell_angle_beta   69.62067
_cell_angle_gamma  72.49258
_cell_volume       190.10771
_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
  Ga1 Ga 0.58294 0.21616 0.61797 1.00000
  Ga2 Ga 0.41706 0.78384 0.38203 1.00000
  Ga3 Ga 0.72127 0.65663 0.90083 1.00000
  Ga4 Ga 0.27873 0.34337 0.09917 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.78869 0.86860 0.55402 1.00000
  Rh2 Rh 0.21131 0.13140 0.44598 1.00000
  Rh3 Rh 0.07139 0.68798 0.16923 1.00000
  Rh4 Rh 0.92861 0.31202 0.83077 1.00000
  Rh5 Rh 0.35948 0.55748 0.72355 1.00000
  Rh6 Rh 0.50000 0.00000 0.00000 1.00000
  Rh7 Rh 0.64052 0.44252 0.27645 1.00000
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