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Th2Sb3(HRh2)2

Alexandria ALEX

Alex-ID: agm006558653 · Space group: P-1 (#2)

Basic Information

Formula
Th2Sb3(HRh2)2
Alex-ID
agm006558653
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.58
ų
Cell a
4.5963
Å
Cell b
4.7438
Å
Cell c
11.1217
Å
α angle
90.52
°
β angle
115.72
°
γ angle
83.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Sb3(HRh2)2
Th
2.00 · 18.2%
Sb
3.00 · 27.3%
H
2.00 · 18.2%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
-0.5534
eV/atom
Corrected total energy
-69.1845
eV
Raw total energy
-69.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_42_spg139

Decomposition

ThSbHRh Th2(H2Rh)3 Th2SbRh5 SbRh

Computed at

2024-02-27 04:10:40

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: agm006558653).

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 agm006558653
data_agm006558653
_cell_length_a     4.59626
_cell_length_b     4.74378
_cell_length_c     11.12175
_cell_angle_alpha  90.51981
_cell_angle_beta   115.72294
_cell_angle_gamma  83.01352
_cell_volume       216.58284
_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 0.57957 0.76571 0.31161 1.00000
  Th2 Th 0.42043 0.23429 0.68839 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.88062 0.74255 0.63689 1.00000
  Sb3 Sb 0.11938 0.25745 0.36311 1.00000
  H1 H 0.40001 0.44412 0.13100 1.00000
  H2 H 0.59999 0.55588 0.86900 1.00000
  Rh1 Rh 0.61519 0.12074 0.12792 1.00000
  Rh2 Rh 0.02103 0.53059 0.13083 1.00000
  Rh3 Rh 0.97897 0.46941 0.86917 1.00000
  Rh4 Rh 0.38481 0.87926 0.87208 1.00000
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