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Ce3GeAs2Rh9

Alexandria ALEX

Alex-ID: agm004672016 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce3GeAs2Rh9
Alex-ID
agm004672016
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
304.77
ų
Cell a
6.6006
Å
Cell b
6.6006
Å
Cell c
8.0774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3GeAs2Rh9
Ce
3.00 · 20.0%
Ge
1.00 · 6.7%
As
2.00 · 13.3%
Rh
9.00 · 60.0%

Energy & Stability

Energy above hull
0.3009
eV/atom
Formation energy
-0.4802
eV/atom
Corrected total energy
-105.0845
eV
Raw total energy
-105.0845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4728
Total magnetisation
1.3656
μB

Additional Information

Prototype ID

AB2C3D9_95_spg164

Decomposition

Ce4AsRh12 Ce2GeRh5 Ce7As12Rh17 Ce(Ge2Rh3)2

Computed at

2022-07-01 04:45:51.487069

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: agm004672016).

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 agm004672016
data_agm004672016
_cell_length_a     6.60064
_cell_length_b     6.60064
_cell_length_c     8.07739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.77107
_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
  Ce1 Ce 0.33333 0.66667 0.72314 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.66667 0.33333 0.27686 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33333 0.66667 0.20206 1.00000
  As2 As 0.66667 0.33333 0.79794 1.00000
  Rh1 Rh 0.86191 0.13809 0.73190 1.00000
  Rh2 Rh 0.86191 0.72383 0.73190 1.00000
  Rh3 Rh 0.27617 0.13809 0.73190 1.00000
  Rh4 Rh 0.72383 0.86191 0.26810 1.00000
  Rh5 Rh 0.13809 0.27617 0.26810 1.00000
  Rh6 Rh 0.13809 0.86191 0.26810 1.00000
  Rh7 Rh 0.50000 0.00000 0.00000 1.00000
  Rh8 Rh 0.00000 0.50000 0.00000 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
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