Navigation

HEAS Data Platform · Materials Science Database

Tm12Cu6Rh

Alexandria ALEX

Alex-ID: agm006129043 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Tm12Cu6Rh
Alex-ID
agm006129043
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
436.65
ų
Cell a
8.2779
Å
Cell b
8.2779
Å
Cell c
8.2779
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Cu6Rh
Tm
12.00 · 63.2%
Cu
6.00 · 31.6%
Rh
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.2060
eV/atom
Corrected total energy
-89.8827
eV
Raw total energy
-89.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Tm3Rh TmCu Tm

Computed at

2023-08-25 17:26:15.692554

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: agm006129043).

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 agm006129043
data_agm006129043
_cell_length_a     8.27789
_cell_length_b     8.27789
_cell_length_c     8.27789
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       436.65425
_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 0.28861 0.10355 0.81494 1.00000
  Tm2 Tm 0.28861 0.47367 0.18506 1.00000
  Tm3 Tm 0.71139 0.52633 0.81494 1.00000
  Tm4 Tm 0.71139 0.89645 0.18506 1.00000
  Tm5 Tm 0.10355 0.81494 0.28861 1.00000
  Tm6 Tm 0.47367 0.18506 0.28861 1.00000
  Tm7 Tm 0.52633 0.81494 0.71139 1.00000
  Tm8 Tm 0.89645 0.18506 0.71139 1.00000
  Tm9 Tm 0.81494 0.28861 0.10355 1.00000
  Tm10 Tm 0.18506 0.28861 0.47367 1.00000
  Tm11 Tm 0.81494 0.71139 0.52633 1.00000
  Tm12 Tm 0.18506 0.71139 0.89645 1.00000
  Cu1 Cu 0.37187 0.50000 0.87187 1.00000
  Cu2 Cu 0.62813 0.50000 0.12813 1.00000
  Cu3 Cu 0.50000 0.87187 0.37187 1.00000
  Cu4 Cu 0.50000 0.12813 0.62813 1.00000
  Cu5 Cu 0.87187 0.37187 0.50000 1.00000
  Cu6 Cu 0.12813 0.62813 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link