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ThGa2Ru2Rh

Alexandria ALEX

Alex-ID: agm004748909 · Space group: P4/mmm (#123)

Basic Information

Formula
ThGa2Ru2Rh
Alex-ID
agm004748909
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.45
ų
Cell a
4.7117
Å
Cell b
4.7117
Å
Cell c
5.2453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGa2Ru2Rh
Th
1.00 · 16.7%
Ga
2.00 · 33.3%
Ru
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4960
eV/atom
Formation energy
-0.0858
eV/atom
Corrected total energy
-39.8986
eV
Raw total energy
-39.8986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

Th4Ga6Ru7 Th2Ga3Rh4 Ga3RuRh2 Ru

Computed at

2022-07-11 21:28:52.618014

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: agm004748909).

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 agm004748909
data_agm004748909
_cell_length_a     4.71172
_cell_length_b     4.71172
_cell_length_c     5.24529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.44705
_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 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.74124 1.00000
  Ru2 Ru 0.50000 0.50000 0.25876 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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