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Ti7Re3

Alexandria ALEX

Alex-ID: agm003291312 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ti7Re3
Alex-ID
agm003291312
Elements
2
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
334.15
ų
Cell a
5.3324
Å
Cell b
8.5064
Å
Cell c
8.5064
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Re3
Ti
14.00 · 70.0%
Re
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-0.0966
eV/atom
Corrected total energy
-187.1500
eV
Raw total energy
-187.1500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

Ti5Re4 Ti3Re

Computed at

2022-01-16 23:17:52.204294

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: agm003291312).

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 agm003291312
data_agm003291312
_cell_length_a     5.33236
_cell_length_b     8.50636
_cell_length_c     8.50636
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.14668
_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 0.91572 0.66667 0.33333 1.00000
  Ti2 Ti 0.41572 0.33333 0.66667 1.00000
  Ti3 Ti 0.91576 0.87687 0.75374 1.00000
  Ti4 Ti 0.91576 0.87687 0.12313 1.00000
  Ti5 Ti 0.91576 0.24626 0.12313 1.00000
  Ti6 Ti 0.41576 0.12313 0.24626 1.00000
  Ti7 Ti 0.41576 0.12313 0.87687 1.00000
  Ti8 Ti 0.41576 0.75374 0.87687 1.00000
  Ti9 Ti 0.16580 0.50002 0.00004 1.00000
  Ti10 Ti 0.16580 0.50002 0.49998 1.00000
  Ti11 Ti 0.16580 0.99996 0.49998 1.00000
  Ti12 Ti 0.66580 0.49998 0.99996 1.00000
  Ti13 Ti 0.66580 0.49998 0.50002 1.00000
  Ti14 Ti 0.66580 0.00004 0.50002 1.00000
  Re1 Re 0.91586 0.22188 0.44376 1.00000
  Re2 Re 0.91586 0.22188 0.77812 1.00000
  Re3 Re 0.91586 0.55624 0.77812 1.00000
  Re4 Re 0.41586 0.77812 0.55624 1.00000
  Re5 Re 0.41586 0.77812 0.22188 1.00000
  Re6 Re 0.41586 0.44376 0.22188 1.00000
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