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Ti5NbRh2

Alexandria ALEX

Alex-ID: agm005833334 · Space group: I4mm (#107)

Basic Information

Formula
Ti5NbRh2
Alex-ID
agm005833334
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
127.00
ų
Cell a
5.4860
Å
Cell b
5.4859
Å
Cell c
5.4859
Å
α angle
108.56
°
β angle
108.56
°
γ angle
111.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5NbRh2
Ti
5.00 · 62.5%
Nb
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-67.5327
eV
Raw total energy
-67.5327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4560
Total magnetisation
0.0074
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

TiNb7 Ti2Rh Ti

Computed at

2023-09-05 14:33:21

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: agm005833334).

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 agm005833334
data_agm005833334
_cell_length_a     5.48604
_cell_length_b     5.48587
_cell_length_c     5.48591
_cell_angle_alpha  108.55623
_cell_angle_beta   108.55734
_cell_angle_gamma  111.31679
_cell_volume       126.99525
_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 0.28175 0.28174 0.50679 1.00000
  Ti2 Ti 0.28176 0.77497 0.00001 1.00000
  Ti3 Ti 0.77493 0.28172 0.99999 1.00000
  Ti4 Ti 0.77496 0.77496 0.49321 1.00000
  Ti5 Ti 0.25616 0.25617 0.00000 1.00000
  Nb1 Nb 0.79598 0.79595 1.00000 1.00000
  Rh1 Rh 0.27873 0.77874 0.50001 1.00000
  Rh2 Rh 0.77873 0.27874 0.49999 1.00000
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