Navigation

HEAS Data Platform · Materials Science Database

ThScRh6

Alexandria ALEX

Alex-ID: agm005803586 · Space group: C2/m (#12)

Basic Information

Formula
ThScRh6
Alex-ID
agm005803586
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.70
ų
Cell a
9.4051
Å
Cell b
9.4051
Å
Cell c
6.7341
Å
α angle
111.77
°
β angle
133.40
°
γ angle
104.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThScRh6
Th
2.00 · 12.5%
Sc
2.00 · 12.5%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
-0.4328
eV/atom
Corrected total energy
-122.6494
eV
Raw total energy
-122.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
19.1035
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_872_spg12

Decomposition

ScRh3 ThRh3

Computed at

2023-07-25 03:54:31.845534

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: agm005803586).

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 agm005803586
data_agm005803586
_cell_length_a     9.40511
_cell_length_b     9.40511
_cell_length_c     6.73415
_cell_angle_alpha  111.76705
_cell_angle_beta   133.39544
_cell_angle_gamma  104.03765
_cell_volume       271.69763
_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 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.14966 0.70426 0.85392 1.00000
  Rh2 Rh 0.85034 0.29574 0.14608 1.00000
  Rh3 Rh 0.84221 0.79913 0.64134 1.00000
  Rh4 Rh 0.15779 0.20087 0.35866 1.00000
  Rh5 Rh 0.78784 0.08302 0.64399 1.00000
  Rh6 Rh 0.21216 0.91698 0.35601 1.00000
  Rh7 Rh 0.56097 0.85615 0.64399 1.00000
  Rh8 Rh 0.43903 0.14385 0.35601 1.00000
  Rh9 Rh 0.43458 0.65788 0.86610 1.00000
  Rh10 Rh 0.56542 0.34212 0.13390 1.00000
  Rh11 Rh 0.79179 0.56849 0.13390 1.00000
  Rh12 Rh 0.20821 0.43151 0.86610 1.00000
Get direct link