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TmTh2Rh5Au

Alexandria ALEX

Alex-ID: agm005176769 · Space group: I4/mcm (#140)

Basic Information

Formula
TmTh2Rh5Au
Alex-ID
agm005176769
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
383.57
ų
Cell a
8.3544
Å
Cell b
8.3544
Å
Cell c
8.0685
Å
α angle
121.18
°
β angle
121.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh2Rh5Au
Tm
2.00 · 11.1%
Th
4.00 · 22.2%
Rh
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4915
eV/atom
Formation energy
-0.3525
eV/atom
Corrected total energy
-125.0466
eV
Raw total energy
-125.0466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

ThRh2 ThRh2Au TmRh

Computed at

2023-01-19 13:54:13.782228

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: agm005176769).

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 agm005176769
data_agm005176769
_cell_length_a     8.35437
_cell_length_b     8.35437
_cell_length_c     8.06848
_cell_angle_alpha  121.17921
_cell_angle_beta   121.17921
_cell_angle_gamma  90.00000
_cell_volume       383.57442
_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
  Tm1 Tm 0.25000 0.25000 0.50000 1.00000
  Tm2 Tm 0.75000 0.75000 0.50000 1.00000
  Th1 Th 0.13834 0.36166 0.00000 1.00000
  Th2 Th 0.63834 0.13834 1.00000 1.00000
  Th3 Th 0.36166 0.86166 0.00000 1.00000
  Th4 Th 0.86166 0.63834 0.00000 1.00000
  Rh1 Rh 0.94265 0.44265 0.27448 1.00000
  Rh2 Rh 0.66817 0.16817 0.72552 1.00000
  Rh3 Rh 0.05735 0.55735 0.72552 1.00000
  Rh4 Rh 0.16817 0.05735 0.72552 1.00000
  Rh5 Rh 0.55735 0.66817 0.72552 1.00000
  Rh6 Rh 0.83183 0.94265 0.27448 1.00000
  Rh7 Rh 0.44265 0.33183 0.27448 1.00000
  Rh8 Rh 0.33183 0.83183 0.27448 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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