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Ti6NiRh12

Alexandria ALEX

Alex-ID: agm003687481 · Space group: R-3 (#148)

Basic Information

Formula
Ti6NiRh12
Alex-ID
agm003687481
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
283.37
ų
Cell a
6.5683
Å
Cell b
6.5683
Å
Cell c
6.5683
Å
α angle
89.88
°
β angle
89.88
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6NiRh12
Ti
6.00 · 31.6%
Ni
1.00 · 5.3%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-0.5117
eV/atom
Corrected total energy
-151.0926
eV
Raw total energy
-151.0926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5410
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

TiRh2 Ti2NiRh3 TiRh3

Computed at

2022-04-13 08:40:27.996747

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: agm003687481).

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 agm003687481
data_agm003687481
_cell_length_a     6.56832
_cell_length_b     6.56832
_cell_length_c     6.56832
_cell_angle_alpha  89.87623
_cell_angle_beta   89.87623
_cell_angle_gamma  89.87623
_cell_volume       283.37436
_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
  Ti1 Ti 0.70221 0.88088 0.26276 1.00000
  Ti2 Ti 0.73724 0.29779 0.11912 1.00000
  Ti3 Ti 0.11912 0.73724 0.29779 1.00000
  Ti4 Ti 0.29779 0.11912 0.73724 1.00000
  Ti5 Ti 0.26276 0.70221 0.88088 1.00000
  Ti6 Ti 0.88088 0.26276 0.70221 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.79386 0.54756 0.43956 1.00000
  Rh2 Rh 0.43956 0.79386 0.54756 1.00000
  Rh3 Rh 0.54756 0.43956 0.79386 1.00000
  Rh4 Rh 0.20614 0.45244 0.56044 1.00000
  Rh5 Rh 0.56044 0.20614 0.45244 1.00000
  Rh6 Rh 0.45244 0.56044 0.20614 1.00000
  Rh7 Rh 0.01518 0.14685 0.35277 1.00000
  Rh8 Rh 0.85315 0.64723 0.98482 1.00000
  Rh9 Rh 0.64723 0.98482 0.85315 1.00000
  Rh10 Rh 0.98482 0.85315 0.64723 1.00000
  Rh11 Rh 0.14685 0.35277 0.01518 1.00000
  Rh12 Rh 0.35277 0.01518 0.14685 1.00000
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