Th2(SbRh3)3

Alexandria ALEX

Alex-ID: agm027239071 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Th2(SbRh3)3

Alex-ID

agm027239071

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

503.89

Å³

Cell a

7.9486

Cell b

7.9486

Cell c

10.2933

α angle

67.20

β angle

112.80

γ angle

119.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th2(SbRh3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0052

eV/atom

Formation energy

-0.6459

eV/atom

Corrected total energy

-204.8352

Raw total energy

-204.8352

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0080

DOS at Fermi level

17.2609

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

Th2(SbRh3)3

Computed at

2024-12-06 04:44:54

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: agm027239071).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm027239071
data_agm027239071
_cell_length_a     7.94863
_cell_length_b     7.94863
_cell_length_c     10.29334
_cell_angle_alpha  67.20477
_cell_angle_beta   112.79523
_cell_angle_gamma  119.95768
_cell_volume       503.89376
_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 0.24326 0.58610 0.74961 1.00000
  Th2 Th 0.75674 0.41390 0.25039 1.00000
  Th3 Th 0.58610 0.24326 0.75039 1.00000
  Th4 Th 0.41390 0.75674 0.24961 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.17885 0.35191 0.50258 1.00000
  Sb4 Sb 0.82115 0.64809 0.49742 1.00000
  Sb5 Sb 0.35191 0.17885 0.99742 1.00000
  Sb6 Sb 0.64809 0.82115 0.00258 1.00000
  Rh1 Rh 0.91904 0.71862 0.74546 1.00000
  Rh2 Rh 0.08096 0.28138 0.25454 1.00000
  Rh3 Rh 0.71862 0.91904 0.75454 1.00000
  Rh4 Rh 0.28138 0.08096 0.24546 1.00000
  Rh5 Rh 0.64050 0.52961 0.91412 1.00000
  Rh6 Rh 0.35950 0.47039 0.08588 1.00000
  Rh7 Rh 0.52961 0.64050 0.58588 1.00000
  Rh8 Rh 0.47039 0.35950 0.41412 1.00000
  Rh9 Rh 0.11871 0.11871 0.75000 1.00000
  Rh10 Rh 0.88129 0.88129 0.25000 1.00000
  Rh11 Rh 0.97941 0.19151 0.93170 1.00000
  Rh12 Rh 0.02059 0.80849 0.06830 1.00000
  Rh13 Rh 0.19151 0.97941 0.56830 1.00000
  Rh14 Rh 0.80849 0.02059 0.43170 1.00000
  Rh15 Rh 0.86185 0.30397 0.58348 1.00000
  Rh16 Rh 0.13815 0.69603 0.41652 1.00000
  Rh17 Rh 0.30397 0.86185 0.91652 1.00000
  Rh18 Rh 0.69603 0.13815 0.08348 1.00000

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