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Ti5Re4

Alexandria ALEX

Alex-ID: agm033897793 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti5Re4
Alex-ID
agm033897793
Elements
2
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
139.03
ų
Cell a
4.4313
Å
Cell b
4.4313
Å
Cell c
8.1756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Re4
Ti
5.00 · 55.6%
Re
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3933
eV/atom
Corrected total energy
-92.8065
eV
Raw total energy
-92.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.8480
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A4B5_136_spg12

Decomposition

Ti5Re4

Computed at

2025-01-19 11:18:45

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: agm033897793).

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 agm033897793
data_agm033897793
_cell_length_a     4.43134
_cell_length_b     4.43134
_cell_length_c     8.17563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       139.03415
_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 0.33333 0.66667 0.78546 1.00000
  Ti2 Ti 0.66667 0.33333 0.21454 1.00000
  Ti3 Ti 0.33333 0.66667 0.42700 1.00000
  Ti4 Ti 0.00000 0.00000 0.00000 1.00000
  Ti5 Ti 0.66667 0.33333 0.57300 1.00000
  Re1 Re 0.66667 0.33333 0.88828 1.00000
  Re2 Re 0.00000 0.00000 0.34388 1.00000
  Re3 Re 0.00000 0.00000 0.65612 1.00000
  Re4 Re 0.33333 0.66667 0.11172 1.00000
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