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ThGe7Rh3

Alexandria ALEX

Alex-ID: agm022544367 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
ThGe7Rh3
Alex-ID
agm022544367
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
387.14
ų
Cell a
8.3251
Å
Cell b
8.3251
Å
Cell c
8.3251
Å
α angle
57.77
°
β angle
57.77
°
γ angle
57.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGe7Rh3
Th
2.00 · 9.1%
Ge
14.00 · 63.6%
Rh
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.5142
eV/atom
Corrected total energy
-134.9083
eV
Raw total energy
-134.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

Ge7Rh3 Th2Ge5Rh3 Ge

Computed at

2024-12-21 12:20:12

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: agm022544367).

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 agm022544367
data_agm022544367
_cell_length_a     8.32513
_cell_length_b     8.32513
_cell_length_c     8.32513
_cell_angle_alpha  57.77428
_cell_angle_beta   57.77428
_cell_angle_gamma  57.77428
_cell_volume       387.14245
_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 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.83459 0.64631 0.42477 1.00000
  Ge2 Ge 0.42477 0.83459 0.64631 1.00000
  Ge3 Ge 0.64631 0.42477 0.83459 1.00000
  Ge4 Ge 0.66541 0.07523 0.85369 1.00000
  Ge5 Ge 0.07523 0.85369 0.66541 1.00000
  Ge6 Ge 0.85369 0.66541 0.07523 1.00000
  Ge7 Ge 0.16541 0.35369 0.57523 1.00000
  Ge8 Ge 0.57523 0.16541 0.35369 1.00000
  Ge9 Ge 0.35369 0.57523 0.16541 1.00000
  Ge10 Ge 0.33459 0.92477 0.14631 1.00000
  Ge11 Ge 0.92477 0.14631 0.33459 1.00000
  Ge12 Ge 0.14631 0.33459 0.92477 1.00000
  Ge13 Ge 0.75000 0.75000 0.75000 1.00000
  Ge14 Ge 0.25000 0.25000 0.25000 1.00000
  Rh1 Rh 0.06671 0.75000 0.43329 1.00000
  Rh2 Rh 0.43329 0.06671 0.75000 1.00000
  Rh3 Rh 0.75000 0.43329 0.06671 1.00000
  Rh4 Rh 0.93329 0.25000 0.56671 1.00000
  Rh5 Rh 0.56671 0.93329 0.25000 1.00000
  Rh6 Rh 0.25000 0.56671 0.93329 1.00000
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