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Ti2Nb6Re

Alexandria ALEX

Alex-ID: agm005690518 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb6Re
Alex-ID
agm005690518
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.94
ų
Cell a
3.2078
Å
Cell b
7.1243
Å
Cell c
7.9163
Å
α angle
63.26
°
β angle
85.37
°
γ angle
79.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb6Re
Ti
2.00 · 22.2%
Nb
6.00 · 66.7%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.0177
eV/atom
Corrected total energy
-88.8162
eV
Raw total energy
-88.8162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1953_spg12

Decomposition

TiNb17 Nb4Re Ti3Re

Computed at

2023-07-09 19:16:05.550506

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: agm005690518).

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 agm005690518
data_agm005690518
_cell_length_a     3.20778
_cell_length_b     7.12427
_cell_length_c     7.91627
_cell_angle_alpha  63.25781
_cell_angle_beta   85.36922
_cell_angle_gamma  79.66408
_cell_volume       158.93940
_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 0.84842 0.30315 1.00000
  Ti2 Ti 0.50000 0.15158 0.69685 1.00000
  Nb1 Nb 0.17025 0.83019 0.66822 1.00000
  Nb2 Nb 0.82975 0.16981 0.33178 1.00000
  Nb3 Nb 0.33096 0.32648 1.00000 1.00000
  Nb4 Nb 0.17025 0.49841 0.33178 1.00000
  Nb5 Nb 0.82975 0.50159 0.66822 1.00000
  Nb6 Nb 0.66904 0.67352 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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