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Th2GeRh6

Alexandria ALEX

Alex-ID: agm005751480 · Space group: C2/m (#12)

Basic Information

Formula
Th2GeRh6
Alex-ID
agm005751480
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.84
ų
Cell a
5.6591
Å
Cell b
5.6310
Å
Cell c
6.1002
Å
α angle
77.65
°
β angle
90.00
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2GeRh6
Th
2.00 · 22.2%
Ge
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.7450
eV/atom
Corrected total energy
-70.2762
eV
Raw total energy
-70.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
7.7904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Th4Ge9Rh13 Th2Ge2Rh5 Th4GeRh12

Computed at

2023-07-07 07:00:19.278897

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: agm005751480).

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 agm005751480
data_agm005751480
_cell_length_a     5.65908
_cell_length_b     5.63098
_cell_length_c     6.10021
_cell_angle_alpha  77.65257
_cell_angle_beta   90.00000
_cell_angle_gamma  120.16525
_cell_volume       162.84428
_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
  Th1 Th 0.63843 0.27687 0.17854 1.00000
  Th2 Th 0.36157 0.72313 0.82146 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87829 0.27471 0.68880 1.00000
  Rh2 Rh 0.88234 0.76469 0.68561 1.00000
  Rh3 Rh 0.39642 0.27471 0.68880 1.00000
  Rh4 Rh 0.12171 0.72529 0.31120 1.00000
  Rh5 Rh 0.11766 0.23531 0.31439 1.00000
  Rh6 Rh 0.60358 0.72529 0.31120 1.00000
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