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Ti4(NiRh)3

Alexandria ALEX

Alex-ID: agm005679919 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ti4(NiRh)3
Alex-ID
agm005679919
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
290.93
ų
Cell a
7.2300
Å
Cell b
7.2300
Å
Cell c
7.2300
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4(NiRh)3
Ti
8.00 · 40.0%
Ni
6.00 · 30.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2971
eV/atom
Formation energy
-0.3493
eV/atom
Corrected total energy
-148.9565
eV
Raw total energy
-148.9565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TiNi3 TiRh

Computed at

2023-06-29 09:12:17.865941

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: agm005679919).

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 agm005679919
data_agm005679919
_cell_length_a     7.22995
_cell_length_b     7.22995
_cell_length_c     7.22995
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       290.92701
_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 0.00000 0.00000 0.26548 1.00000
  Ti2 Ti 0.50000 0.26548 0.50000 1.00000
  Ti3 Ti 0.73452 0.23452 0.23452 1.00000
  Ti4 Ti 0.00000 0.00000 0.76548 1.00000
  Ti5 Ti 0.76548 0.50000 0.00000 1.00000
  Ti6 Ti 0.50000 0.76548 0.50000 1.00000
  Ti7 Ti 0.26548 0.50000 0.00000 1.00000
  Ti8 Ti 0.23452 0.73452 0.73452 1.00000
  Ni1 Ni 0.12500 0.75000 0.37500 1.00000
  Ni2 Ni 0.37500 0.25000 0.12500 1.00000
  Ni3 Ni 0.62500 0.87500 0.25000 1.00000
  Ni4 Ni 0.87500 0.62500 0.75000 1.00000
  Ni5 Ni 0.25000 0.37500 0.62500 1.00000
  Ni6 Ni 0.75000 0.12500 0.87500 1.00000
  Rh1 Rh 0.62500 0.75000 0.87500 1.00000
  Rh2 Rh 0.87500 0.25000 0.62500 1.00000
  Rh3 Rh 0.12500 0.37500 0.25000 1.00000
  Rh4 Rh 0.37500 0.12500 0.75000 1.00000
  Rh5 Rh 0.25000 0.87500 0.12500 1.00000
  Rh6 Rh 0.75000 0.62500 0.37500 1.00000
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