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Ti2Nb2Rh3

Alexandria ALEX

Alex-ID: agm009076465 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb2Rh3
Alex-ID
agm009076465
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.56
ų
Cell a
5.2595
Å
Cell b
5.2595
Å
Cell c
6.6782
Å
α angle
82.52
°
β angle
82.52
°
γ angle
37.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb2Rh3
Ti
2.00 · 28.6%
Nb
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-61.2709
eV
Raw total energy
-61.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_31_spg12

Decomposition

Ti5NbRh6 Ti2NbRh3 Nb7Rh

Computed at

2024-03-08 09:19:39.939885

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: agm009076465).

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 agm009076465
data_agm009076465
_cell_length_a     5.25951
_cell_length_b     5.25951
_cell_length_c     6.67822
_cell_angle_alpha  82.52394
_cell_angle_beta   82.52394
_cell_angle_gamma  37.56479
_cell_volume       111.55721
_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 0.93008 0.93008 0.20875 1.00000
  Ti2 Ti 0.06992 0.06992 0.79125 1.00000
  Nb1 Nb 0.78734 0.78734 0.64959 1.00000
  Nb2 Nb 0.21266 0.21266 0.35041 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.62887 0.62887 0.07499 1.00000
  Rh3 Rh 0.37113 0.37113 0.92501 1.00000
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