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Ce3Fe3Ge2Rh

Alexandria ALEX

Alex-ID: agm002272085 · Space group: P-62m (#189)

Basic Information

Formula
Ce3Fe3Ge2Rh
Alex-ID
agm002272085
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
163.11
ų
Cell a
4.2665
Å
Cell b
6.6442
Å
Cell c
6.6442
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Fe3Ge2Rh
Ge
2.00 · 22.2%
Rh
1.00 · 11.1%
Fe
3.00 · 33.3%
Ce
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
-0.2778
eV/atom
Corrected total energy
-62.2759
eV
Raw total energy
-62.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0447
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

CeFeGe CeRh Fe

Computed at

2018-10-01 18:59:24

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: agm002272085).

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 agm002272085
data_agm002272085
_cell_length_a     4.26648
_cell_length_b     6.64416
_cell_length_c     6.64416
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.10976
_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 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.77058 0.77058 1.00000
  Fe2 Fe 0.50000 0.22942 1.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.22942 1.00000
  Ce1 Ce 0.00000 0.00000 0.60171 1.00000
  Ce2 Ce 0.00000 0.60171 0.00000 1.00000
  Ce3 Ce 0.00000 0.39829 0.39829 1.00000
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