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Ti2(NbRe)3

Alexandria ALEX

Alex-ID: agm009797899 · Space group: Immm (#71)

Basic Information

Formula
Ti2(NbRe)3
Alex-ID
agm009797899
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
131.66
ų
Cell a
9.4430
Å
Cell b
9.4430
Å
Cell c
9.4430
Å
α angle
160.50
°
β angle
152.04
°
γ angle
34.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(NbRe)3
Ti
2.00 · 25.0%
Nb
3.00 · 37.5%
Re
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.2665
eV/atom
Corrected total energy
-85.4752
eV
Raw total energy
-85.4752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.3730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

Ti5Re4 Ti2Nb3Re4 Nb4Re

Computed at

2024-05-10 18:24:37.996071

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: agm009797899).

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 agm009797899
data_agm009797899
_cell_length_a     9.44303
_cell_length_b     9.44303
_cell_length_c     9.44303
_cell_angle_alpha  160.49910
_cell_angle_beta   152.04286
_cell_angle_gamma  34.31662
_cell_volume       131.65849
_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 0.24283 0.74283 0.50000 1.00000
  Ti2 Ti 0.75717 0.25717 0.50000 1.00000
  Nb1 Nb 0.62384 0.62384 0.00000 1.00000
  Nb2 Nb 0.37616 0.37616 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.12539 0.12539 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Re3 Re 0.87461 0.87461 0.00000 1.00000
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