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TiNb14Re

Alexandria ALEX

Alex-ID: agm077958413 · Space group: P4/mmm (#123)

Basic Information

Formula
TiNb14Re
Alex-ID
agm077958413
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
285.52
ų
Cell a
6.5798
Å
Cell b
6.5798
Å
Cell c
6.5949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb14Re
Ti
1.00 · 6.3%
Nb
14.00 · 87.5%
Re
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.0601
eV/atom
Corrected total energy
-162.2817
eV
Raw total energy
-162.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8178
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_33_spg1

Decomposition

TiNb17 Nb4Re Ti3Re

Computed at

2025-03-07 20:45:25

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: agm077958413).

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 agm077958413
data_agm077958413
_cell_length_a     6.57982
_cell_length_b     6.57982
_cell_length_c     6.59487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.51887
_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 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.25320 0.25320 0.24632 1.00000
  Nb2 Nb 0.74680 0.74680 0.75368 1.00000
  Nb3 Nb 0.25320 0.74680 0.24632 1.00000
  Nb4 Nb 0.74680 0.25320 0.75368 1.00000
  Nb5 Nb 0.74680 0.74680 0.24632 1.00000
  Nb6 Nb 0.25320 0.25320 0.75368 1.00000
  Nb7 Nb 0.74680 0.25320 0.24632 1.00000
  Nb8 Nb 0.25320 0.74680 0.75368 1.00000
  Nb9 Nb 0.50000 0.00000 0.00000 1.00000
  Nb10 Nb 0.00000 0.50000 0.00000 1.00000
  Nb11 Nb 0.50000 0.00000 0.50000 1.00000
  Nb12 Nb 0.00000 0.50000 0.50000 1.00000
  Nb13 Nb 0.00000 0.00000 0.00000 1.00000
  Nb14 Nb 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
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