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Ti4NbRh

Alexandria ALEX

Alex-ID: agm005773675 · Space group: P-1 (#2)

Basic Information

Formula
Ti4NbRh
Alex-ID
agm005773675
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.68
ų
Cell a
5.1418
Å
Cell b
6.9671
Å
Cell c
7.2958
Å
α angle
112.00
°
β angle
114.14
°
γ angle
99.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4NbRh
Ti
8.00 · 66.7%
Nb
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.1768
eV/atom
Corrected total energy
-100.1230
eV
Raw total energy
-100.1230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
12.7705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1422_spg15

Decomposition

TiNb7 Ti2Rh Ti

Computed at

2023-07-31 15:03:58.884035

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: agm005773675).

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 agm005773675
data_agm005773675
_cell_length_a     5.14177
_cell_length_b     6.96710
_cell_length_c     7.29575
_cell_angle_alpha  112.00111
_cell_angle_beta   114.13669
_cell_angle_gamma  99.61936
_cell_volume       204.68239
_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 0.93086 0.37346 0.65295 1.00000
  Ti2 Ti 0.57005 0.23234 0.16679 1.00000
  Ti3 Ti 0.89800 0.15341 0.93373 1.00000
  Ti4 Ti 0.26632 0.06750 0.68770 1.00000
  Ti5 Ti 0.06914 0.62654 0.34705 1.00000
  Ti6 Ti 0.42995 0.76766 0.83321 1.00000
  Ti7 Ti 0.10200 0.84659 0.06627 1.00000
  Ti8 Ti 0.73368 0.93250 0.31230 1.00000
  Nb1 Nb 0.24272 0.28692 0.40630 1.00000
  Nb2 Nb 0.75728 0.71308 0.59370 1.00000
  Rh1 Rh 0.66901 0.47420 0.89002 1.00000
  Rh2 Rh 0.33099 0.52580 0.10998 1.00000
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