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Ca4Ge9Rh7

Alexandria ALEX

Alex-ID: agm008596248 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ca4Ge9Rh7
Alex-ID
agm008596248
Elements
3
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
367.13
ų
Cell a
8.4695
Å
Cell b
8.4695
Å
Cell c
5.8288
Å
α angle
71.74
°
β angle
71.74
°
γ angle
96.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ge9Rh7
Ca
4.00 · 20.0%
Ge
9.00 · 45.0%
Rh
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.6693
eV/atom
Corrected total energy
-114.4111
eV
Raw total energy
-114.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C9_4_spg5

Decomposition

CaGe3Rh Ca(GeRh)2

Computed at

2024-04-06 19:53:10

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: agm008596248).

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 agm008596248
data_agm008596248
_cell_length_a     8.46951
_cell_length_b     8.46951
_cell_length_c     5.82884
_cell_angle_alpha  71.73507
_cell_angle_beta   71.73507
_cell_angle_gamma  96.15473
_cell_volume       367.13217
_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 0.09421 0.37146 0.51536 1.00000
  Ca2 Ca 0.90743 0.63136 0.99171 1.00000
  Ca3 Ca 0.62854 0.90579 0.48464 1.00000
  Ca4 Ca 0.36864 0.09257 0.00829 1.00000
  Ge1 Ge 0.76303 0.57300 0.57966 1.00000
  Ge2 Ge 0.23888 0.43578 0.92836 1.00000
  Ge3 Ge 0.42700 0.23697 0.42034 1.00000
  Ge4 Ge 0.56422 0.76112 0.07164 1.00000
  Ge5 Ge 0.01200 0.98800 0.00000 1.00000
  Ge6 Ge 0.98948 0.01052 0.50000 1.00000
  Ge7 Ge 0.71154 0.28846 0.00000 1.00000
  Ge8 Ge 0.72124 0.27876 0.50000 1.00000
  Ge9 Ge 0.28772 0.71228 0.50000 1.00000
  Rh1 Rh 0.03862 0.76612 0.37682 1.00000
  Rh2 Rh 0.95513 0.23623 0.13171 1.00000
  Rh3 Rh 0.23388 0.96138 0.62318 1.00000
  Rh4 Rh 0.76377 0.04487 0.86829 1.00000
  Rh5 Rh 0.49288 0.50712 0.50000 1.00000
  Rh6 Rh 0.51188 0.48812 0.00000 1.00000
  Rh7 Rh 0.28981 0.71019 0.00000 1.00000
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