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Th2Ge5RuRh2

Alexandria ALEX

Alex-ID: agm045895057 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Th2Ge5RuRh2
Alex-ID
agm045895057
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
373.86
ų
Cell a
8.4534
Å
Cell b
8.4534
Å
Cell c
8.4534
Å
α angle
137.65
°
β angle
106.23
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ge5RuRh2
Th
4.00 · 20.0%
Ge
10.00 · 50.0%
Ru
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7849
eV/atom
Corrected total energy
-139.5195
eV
Raw total energy
-139.5195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
6.8999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Th2Ge5RuRh2

Computed at

2024-11-09 21:26:38.311066

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: agm045895057).

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 agm045895057
data_agm045895057
_cell_length_a     8.45339
_cell_length_b     8.45339
_cell_length_c     8.45339
_cell_angle_alpha  137.64827
_cell_angle_beta   106.23162
_cell_angle_gamma  88.93744
_cell_volume       373.86023
_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 0.40052 0.63269 0.76784 1.00000
  Th2 Th 0.86485 0.13269 0.73216 1.00000
  Th3 Th 0.59948 0.36731 0.23216 1.00000
  Th4 Th 0.13515 0.86731 0.26784 1.00000
  Ge1 Ge 0.74366 0.90110 0.84256 1.00000
  Ge2 Ge 0.05854 0.40110 0.65744 1.00000
  Ge3 Ge 0.25634 0.09890 0.15744 1.00000
  Ge4 Ge 0.94146 0.59890 0.34256 1.00000
  Ge5 Ge 0.50000 0.75000 0.25000 1.00000
  Ge6 Ge 0.50000 0.25000 0.75000 1.00000
  Ge7 Ge 0.22214 0.47214 0.25000 1.00000
  Ge8 Ge 0.77786 0.52786 0.75000 1.00000
  Ge9 Ge 0.77786 0.02786 0.25000 1.00000
  Ge10 Ge 0.22214 0.97214 0.75000 1.00000
  Ru1 Ru 0.00000 0.25000 0.25000 1.00000
  Ru2 Ru 0.00000 0.75000 0.75000 1.00000
  Rh1 Rh 0.46644 0.85791 0.60853 1.00000
  Rh2 Rh 0.24938 0.35791 0.89147 1.00000
  Rh3 Rh 0.53356 0.14209 0.39147 1.00000
  Rh4 Rh 0.75062 0.64209 0.10853 1.00000
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