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Th2GaCu2Rh5

Alexandria ALEX

Alex-ID: agm005138994 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2GaCu2Rh5
Alex-ID
agm005138994
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
340.73
ų
Cell a
3.8027
Å
Cell b
9.4657
Å
Cell c
9.4657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2GaCu2Rh5
Th
4.00 · 20.0%
Ga
2.00 · 10.0%
Cu
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.6013
eV/atom
Corrected total energy
-137.9289
eV
Raw total energy
-137.9289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Th2GaRh5 Cu

Computed at

2022-07-14 18:25:25.992525

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: agm005138994).

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 agm005138994
data_agm005138994
_cell_length_a     3.80274
_cell_length_b     9.46573
_cell_length_c     9.46573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.72600
_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 0.67493 0.17493 1.00000
  Th2 Th 0.00000 0.32507 0.82507 1.00000
  Th3 Th 0.00000 0.17493 0.32507 1.00000
  Th4 Th 0.00000 0.82507 0.67493 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.12332 0.62332 1.00000
  Cu2 Cu 0.00000 0.87668 0.37668 1.00000
  Cu3 Cu 0.00000 0.62332 0.87668 1.00000
  Cu4 Cu 0.00000 0.37668 0.12332 1.00000
  Rh1 Rh 0.50000 0.20129 0.07070 1.00000
  Rh2 Rh 0.50000 0.79871 0.92930 1.00000
  Rh3 Rh 0.50000 0.07070 0.79871 1.00000
  Rh4 Rh 0.50000 0.70129 0.42930 1.00000
  Rh5 Rh 0.50000 0.92930 0.20129 1.00000
  Rh6 Rh 0.50000 0.29871 0.57070 1.00000
  Rh7 Rh 0.50000 0.57070 0.70129 1.00000
  Rh8 Rh 0.50000 0.42930 0.29871 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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