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Ce2Ge6RuRh

Alexandria ALEX

Alex-ID: agm004933652 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ce2Ge6RuRh
Alex-ID
agm004933652
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
408.97
ų
Cell a
6.5544
Å
Cell b
7.0267
Å
Cell c
8.8800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ge6RuRh
Ce
4.00 · 20.0%
Ge
12.00 · 60.0%
Ru
2.00 · 10.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
-0.4202
eV/atom
Corrected total energy
-120.8023
eV
Raw total energy
-120.8023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
25.9830
Total magnetisation
2.4898
μB

Additional Information

Prototype ID

ABC2D6_397_spg59

Decomposition

CeGe3Ru CeGe3Rh

Computed at

2022-07-23 11:26:25.392565

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: agm004933652).

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 agm004933652
data_agm004933652
_cell_length_a     6.55437
_cell_length_b     7.02675
_cell_length_c     8.87996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.97453
_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 0.50000 0.75214 0.25013 1.00000
  Ce2 Ce 0.00000 0.24786 0.75013 1.00000
  Ce3 Ce 0.50000 0.75214 0.74987 1.00000
  Ce4 Ce 0.00000 0.24786 0.24987 1.00000
  Ge1 Ge 0.50000 0.25800 0.25367 1.00000
  Ge2 Ge 0.50000 0.25800 0.74633 1.00000
  Ge3 Ge 0.00000 0.74200 0.24633 1.00000
  Ge4 Ge 0.00000 0.74200 0.75367 1.00000
  Ge5 Ge 0.18726 0.92226 0.50000 1.00000
  Ge6 Ge 0.81274 0.92226 0.50000 1.00000
  Ge7 Ge 0.31029 0.41890 0.50000 1.00000
  Ge8 Ge 0.68971 0.41890 0.50000 1.00000
  Ge9 Ge 0.81029 0.58110 0.00000 1.00000
  Ge10 Ge 0.18971 0.58110 0.00000 1.00000
  Ge11 Ge 0.31274 0.07774 0.00000 1.00000
  Ge12 Ge 0.68726 0.07774 0.00000 1.00000
  Ru1 Ru 0.50000 0.08962 0.50000 1.00000
  Ru2 Ru 0.00000 0.91038 0.00000 1.00000
  Rh1 Rh 0.00000 0.59711 0.50000 1.00000
  Rh2 Rh 0.50000 0.40289 0.00000 1.00000
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