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Th3Ge2Rh7

Alexandria ALEX

Alex-ID: agm024493813 · Space group: R-3m (#166)

Basic Information

Formula
Th3Ge2Rh7
Alex-ID
agm024493813
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.73
ų
Cell a
8.8328
Å
Cell b
8.8328
Å
Cell c
8.8328
Å
α angle
36.54
°
β angle
36.54
°
γ angle
36.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ge2Rh7
Th
3.00 · 25.0%
Ge
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.7983
eV/atom
Corrected total energy
-92.5421
eV
Raw total energy
-92.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Th3Rh5 Th2Ge2Rh5 Th4GeRh12

Computed at

2025-05-16 09:12:51

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: agm024493813).

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 agm024493813
data_agm024493813
_cell_length_a     8.83278
_cell_length_b     8.83278
_cell_length_c     8.83278
_cell_angle_alpha  36.54333
_cell_angle_beta   36.54333
_cell_angle_gamma  36.54333
_cell_volume       218.73331
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.14065 0.14065 0.14065 1.00000
  Th3 Th 0.85935 0.85935 0.85935 1.00000
  Ge1 Ge 0.33339 0.33339 0.33339 1.00000
  Ge2 Ge 0.66661 0.66661 0.66661 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.07858 0.57796 0.57796 1.00000
  Rh3 Rh 0.57796 0.57796 0.07858 1.00000
  Rh4 Rh 0.57796 0.07858 0.57796 1.00000
  Rh5 Rh 0.92142 0.42204 0.42204 1.00000
  Rh6 Rh 0.42204 0.92142 0.42204 1.00000
  Rh7 Rh 0.42204 0.42204 0.92142 1.00000
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