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Th6Ni3Sb8Rh3

Alexandria ALEX

Alex-ID: agm016743350 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Th6Ni3Sb8Rh3
Alex-ID
agm016743350
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
463.36
ų
Cell a
8.4358
Å
Cell b
8.4358
Å
Cell c
9.7824
Å
α angle
54.67
°
β angle
125.33
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Ni3Sb8Rh3
Th
6.00 · 30.0%
Ni
3.00 · 15.0%
Sb
8.00 · 40.0%
Rh
3.00 · 15.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.9461
eV/atom
Corrected total energy
-135.8422
eV
Raw total energy
-135.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C6D8_0_spg5

Decomposition

Th3Sb4Rh3 Th3Ni3Sb4

Computed at

2025-01-21 06:19:03

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: agm016743350).

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 agm016743350
data_agm016743350
_cell_length_a     8.43584
_cell_length_b     8.43584
_cell_length_c     9.78245
_cell_angle_alpha  54.67081
_cell_angle_beta   125.32919
_cell_angle_gamma  109.46724
_cell_volume       463.35783
_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 0.00075 0.49975 0.37499 1.00000
  Th2 Th 0.49975 0.00075 0.62501 1.00000
  Th3 Th 0.37370 0.37370 0.00000 1.00000
  Th4 Th 0.62484 0.62484 0.50000 1.00000
  Th5 Th 0.87450 0.12482 0.12572 1.00000
  Th6 Th 0.12482 0.87450 0.87428 1.00000
  Ni1 Ni 0.12449 0.12449 0.50000 1.00000
  Ni2 Ni 0.37413 0.62374 0.62452 1.00000
  Ni3 Ni 0.62374 0.37413 0.37548 1.00000
  Sb1 Sb 0.09068 0.75358 0.58119 1.00000
  Sb2 Sb 0.91083 0.25471 0.73936 1.00000
  Sb3 Sb 0.25471 0.91083 0.26064 1.00000
  Sb4 Sb 0.75358 0.09068 0.41881 1.00000
  Sb5 Sb 0.40936 0.25506 0.74129 1.00000
  Sb6 Sb 0.58372 0.73820 0.08823 1.00000
  Sb7 Sb 0.25506 0.40936 0.25871 1.00000
  Sb8 Sb 0.73820 0.58372 0.91177 1.00000
  Rh1 Rh 0.99957 0.50214 0.87480 1.00000
  Rh2 Rh 0.50214 0.99957 0.12520 1.00000
  Rh3 Rh 0.87686 0.87686 0.00000 1.00000
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