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Th4Rh12Au

Alexandria ALEX

Alex-ID: agm006017983 · Space group: Im-3m (#229)

Basic Information

Formula
Th4Rh12Au
Alex-ID
agm006017983
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
310.61
ų
Cell a
7.3895
Å
Cell b
7.3895
Å
Cell c
7.3895
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Rh12Au
Th
4.00 · 23.5%
Rh
12.00 · 70.6%
Au
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.6052
eV/atom
Corrected total energy
-131.4729
eV
Raw total energy
-131.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1929
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

ThRh3 ThRh2Au Rh

Computed at

2023-08-07 16:51:02.309655

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: agm006017983).

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 agm006017983
data_agm006017983
_cell_length_a     7.38947
_cell_length_b     7.38947
_cell_length_c     7.38947
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       310.61204
_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
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Th4 Th 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.30689 0.30689 1.00000
  Rh2 Rh 1.00000 0.69311 0.69311 1.00000
  Rh3 Rh 0.69311 0.69311 1.00000 1.00000
  Rh4 Rh 0.30689 0.30689 0.00000 1.00000
  Rh5 Rh 0.30689 0.00000 0.30689 1.00000
  Rh6 Rh 0.69311 1.00000 0.69311 1.00000
  Rh7 Rh 0.50000 0.25000 0.75000 1.00000
  Rh8 Rh 0.50000 0.75000 0.25000 1.00000
  Rh9 Rh 0.75000 0.25000 0.50000 1.00000
  Rh10 Rh 0.25000 0.75000 0.50000 1.00000
  Rh11 Rh 0.75000 0.50000 0.25000 1.00000
  Rh12 Rh 0.25000 0.50000 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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