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Ti6Nb2Re

Alexandria ALEX

Alex-ID: agm003487345 · Space group: Immm (#71)

Basic Information

Formula
Ti6Nb2Re
Alex-ID
agm003487345
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.11
ų
Cell a
4.4057
Å
Cell b
6.1238
Å
Cell c
7.5457
Å
α angle
113.94
°
β angle
107.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Nb2Re
Ti
6.00 · 66.7%
Nb
2.00 · 22.2%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.6664
eV/atom
Formation energy
0.5497
eV/atom
Corrected total energy
-75.0103
eV
Raw total energy
-75.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Ti4Re TiNb7 Ti

Computed at

2022-03-11 02:55:21.523989

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: agm003487345).

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 agm003487345
data_agm003487345
_cell_length_a     4.40571
_cell_length_b     6.12384
_cell_length_c     7.54575
_cell_angle_alpha  113.94005
_cell_angle_beta   107.16014
_cell_angle_gamma  90.00000
_cell_volume       176.10747
_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 0.16004 0.40734 0.31769 1.00000
  Ti2 Ti 0.83996 0.08965 0.68231 1.00000
  Ti3 Ti 0.83996 0.59266 0.68231 1.00000
  Ti4 Ti 0.50000 0.24662 1.00000 1.00000
  Ti5 Ti 0.16004 0.91035 0.31769 1.00000
  Ti6 Ti 0.50000 0.75338 0.00000 1.00000
  Nb1 Nb 0.67019 0.66888 0.33775 1.00000
  Nb2 Nb 0.32981 0.33112 0.66225 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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