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ThGeRh

Alexandria ALEX

Alex-ID: agm070488690 · Space group: Imm2 (#44)

Basic Information

Formula
ThGeRh
Alex-ID
agm070488690
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
124.54
ų
Cell a
5.7272
Å
Cell b
5.7272
Å
Cell c
4.4791
Å
α angle
67.05
°
β angle
112.95
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGeRh
Th
2.00 · 33.3%
Ge
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.9418
eV/atom
Corrected total energy
-44.4335
eV
Raw total energy
-44.4335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
2.8196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_521_spg12

Decomposition

ThGeRh

Computed at

2025-04-16 01:03:23

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: agm070488690).

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 agm070488690
data_agm070488690
_cell_length_a     5.72724
_cell_length_b     5.72724
_cell_length_c     4.47912
_cell_angle_alpha  67.05216
_cell_angle_beta   112.94784
_cell_angle_gamma  97.35770
_cell_volume       124.53693
_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 0.39606 0.39606 0.00000 1.00000
  Th2 Th 0.81759 0.81759 0.50000 1.00000
  Ge1 Ge 0.21848 0.81922 0.19953 1.00000
  Ge2 Ge 0.81922 0.21848 0.80047 1.00000
  Rh1 Rh 0.96466 0.40097 0.28218 1.00000
  Rh2 Rh 0.40097 0.96466 0.71782 1.00000
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