Navigation

HEAS Data Platform · Materials Science Database

Th2Sn(BRh4)3

Alexandria ALEX

Alex-ID: agm004499367 · Space group: R-3m (#166)

Basic Information

Formula
Th2Sn(BRh4)3
Alex-ID
agm004499367
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.38
ų
Cell a
7.2949
Å
Cell b
7.2949
Å
Cell c
7.2949
Å
α angle
62.10
°
β angle
62.10
°
γ angle
62.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Sn(BRh4)3
Th
2.00 · 11.1%
Sn
1.00 · 5.6%
B
3.00 · 16.7%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3112
eV/atom
Formation energy
-0.3142
eV/atom
Corrected total energy
-132.7532
eV
Raw total energy
-132.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3065
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Sn2BRh6 Th3B2Rh9 BRh2 Rh

Computed at

2022-06-18 23:34:44.993656

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: agm004499367).

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 agm004499367
data_agm004499367
_cell_length_a     7.29490
_cell_length_b     7.29490
_cell_length_c     7.29490
_cell_angle_alpha  62.09854
_cell_angle_beta   62.09854
_cell_angle_gamma  62.09854
_cell_volume       287.37619
_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 0.59523 0.59523 0.59523 1.00000
  Th2 Th 0.40477 0.40477 0.40477 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.27109 0.27109 0.87135 1.00000
  Rh2 Rh 0.84638 0.84638 0.45021 1.00000
  Rh3 Rh 0.45021 0.84638 0.84638 1.00000
  Rh4 Rh 0.87135 0.27109 0.27109 1.00000
  Rh5 Rh 0.84638 0.45021 0.84638 1.00000
  Rh6 Rh 0.27109 0.87135 0.27109 1.00000
  Rh7 Rh 0.72891 0.72891 0.12865 1.00000
  Rh8 Rh 0.15362 0.15362 0.54979 1.00000
  Rh9 Rh 0.54979 0.15362 0.15362 1.00000
  Rh10 Rh 0.12865 0.72891 0.72891 1.00000
  Rh11 Rh 0.15362 0.54979 0.15362 1.00000
  Rh12 Rh 0.72891 0.12865 0.72891 1.00000
Get direct link