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Ca2Ge4Rh5

Alexandria ALEX

Alex-ID: agm003365262 · Space group: Fmmm (#69)

Basic Information

Formula
Ca2Ge4Rh5
Alex-ID
agm003365262
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
204.28
ų
Cell a
5.7492
Å
Cell b
5.6944
Å
Cell c
7.7790
Å
α angle
79.25
°
β angle
68.31
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ge4Rh5
Ca
2.00 · 18.2%
Ge
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.7148
eV/atom
Corrected total energy
-67.0933
eV
Raw total energy
-67.0933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Ca2GeRh3 Ca4Ge9Rh13 Ca(GeRh)2

Computed at

2022-02-05 00:04:07.780730

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: agm003365262).

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 agm003365262
data_agm003365262
_cell_length_a     5.74922
_cell_length_b     5.69443
_cell_length_c     7.77897
_cell_angle_alpha  79.24874
_cell_angle_beta   68.31301
_cell_angle_gamma  59.68121
_cell_volume       204.27931
_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
  Ca1 Ca 0.87615 1.00000 0.24771 1.00000
  Ca2 Ca 0.12385 0.00000 0.75229 1.00000
  Ge1 Ge 0.47102 0.31741 0.74055 1.00000
  Ge2 Ge 0.52898 0.68259 0.25945 1.00000
  Ge3 Ge 0.21157 0.31741 0.25945 1.00000
  Ge4 Ge 0.78843 0.68259 0.74055 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
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