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Ti2NbRh6

Alexandria ALEX

Alex-ID: agm003487340 · Space group: Immm (#71)

Basic Information

Formula
Ti2NbRh6
Alex-ID
agm003487340
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.94
ų
Cell a
4.1412
Å
Cell b
5.9442
Å
Cell c
7.2241
Å
α angle
114.29
°
β angle
106.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2NbRh6
Ti
2.00 · 22.2%
Nb
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4228
eV/atom
Formation energy
-0.2512
eV/atom
Corrected total energy
-72.2288
eV
Raw total energy
-72.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Ti3Rh5 TiNb2Rh3 NbRh3

Computed at

2022-03-11 01:51:17.086995

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: agm003487340).

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 agm003487340
data_agm003487340
_cell_length_a     4.14118
_cell_length_b     5.94418
_cell_length_c     7.22407
_cell_angle_alpha  114.29373
_cell_angle_beta   106.56909
_cell_angle_gamma  90.00000
_cell_volume       153.94291
_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 0.66920 0.66948 0.33897 1.00000
  Ti2 Ti 0.33080 0.33052 0.66103 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16794 0.42121 0.33617 1.00000
  Rh2 Rh 0.83206 0.08503 0.66383 1.00000
  Rh3 Rh 0.83206 0.57879 0.66383 1.00000
  Rh4 Rh 0.50000 0.25923 1.00000 1.00000
  Rh5 Rh 0.16794 0.91497 0.33617 1.00000
  Rh6 Rh 0.50000 0.74077 0.00000 1.00000
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