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Ta5TiRe6

Alexandria ALEX

Alex-ID: agm006067656 · Space group: Immm (#71)

Basic Information

Formula
Ta5TiRe6
Alex-ID
agm006067656
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.50
ų
Cell a
4.5103
Å
Cell b
7.8083
Å
Cell c
7.8083
Å
α angle
119.95
°
β angle
106.80
°
γ angle
106.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5TiRe6
Re
6.00 · 50.0%
Ti
1.00 · 8.3%
Ta
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.4330
eV/atom
Corrected total energy
-147.0430
eV
Raw total energy
-147.0430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ta5TiRe6

Computed at

2023-09-10 23:34:31.935140

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: agm006067656).

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 agm006067656
data_agm006067656
_cell_length_a     4.51027
_cell_length_b     7.80828
_cell_length_c     7.80828
_cell_angle_alpha  119.95064
_cell_angle_beta   106.79868
_cell_angle_gamma  106.79867
_cell_volume       194.50204
_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
  Re1 Re 0.24921 0.08284 0.41550 1.00000
  Re2 Re 0.75079 0.58450 0.91716 1.00000
  Re3 Re 0.74856 0.24863 0.24863 1.00000
  Re4 Re 0.25144 0.75137 0.75137 1.00000
  Re5 Re 0.24921 0.41550 0.08284 1.00000
  Re6 Re 0.75079 0.91716 0.58450 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.16552 0.83448 1.00000
  Ta2 Ta 1.00000 0.33361 0.66639 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ta4 Ta 0.00000 0.66639 0.33361 1.00000
  Ta5 Ta 0.50000 0.83448 0.16552 1.00000
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