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Cs3Ge2Rh

Alexandria ALEX

Alex-ID: agm071648922 · Space group: Amm2 (#38)

Basic Information

Formula
Cs3Ge2Rh
Alex-ID
agm071648922
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.34
ų
Cell a
4.4306
Å
Cell b
7.8278
Å
Cell c
8.0386
Å
α angle
119.21
°
β angle
90.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ge2Rh
Cs
3.00 · 50.0%
Ge
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-19.3662
eV
Raw total energy
-19.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
3.0892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1144_spg44

Decomposition

CsGeRh Cs CsGe

Computed at

2025-04-13 20:31:10

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: agm071648922).

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 agm071648922
data_agm071648922
_cell_length_a     4.43059
_cell_length_b     7.82779
_cell_length_c     8.03858
_cell_angle_alpha  119.21098
_cell_angle_beta   90.01234
_cell_angle_gamma  89.97711
_cell_volume       243.33781
_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
  Cs1 Cs 0.49975 0.95616 0.45386 1.00000
  Cs2 Cs 0.00013 0.46202 0.00110 1.00000
  Cs3 Cs 0.50010 0.50230 0.54651 1.00000
  Ge1 Ge 1.00000 0.10811 0.17405 1.00000
  Ge2 Ge 0.99998 0.93465 0.82473 1.00000
  Rh1 Rh 0.50004 0.03677 0.99975 1.00000
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