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Ta3TiRe3

Alexandria ALEX

Alex-ID: agm005989736 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3TiRe3
Alex-ID
agm005989736
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
247.33
ų
Cell a
6.3088
Å
Cell b
6.3088
Å
Cell c
6.2142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3TiRe3
Ta
6.00 · 42.9%
Ti
2.00 · 14.3%
Re
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3275
eV/atom
Formation energy
-0.0782
eV/atom
Corrected total energy
-162.6892
eV
Raw total energy
-162.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7095
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ti5Re4 Ta5Re3 Ta2TiRe3

Computed at

2023-08-07 21:24:39.693230

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: agm005989736).

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 agm005989736
data_agm005989736
_cell_length_a     6.30882
_cell_length_b     6.30882
_cell_length_c     6.21419
_cell_angle_alpha  90.00009
_cell_angle_beta   90.00009
_cell_angle_gamma  89.67186
_cell_volume       247.32819
_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
  Ta1 Ta 0.25362 0.25362 0.49998 1.00000
  Ta2 Ta 0.26468 0.73532 0.50000 1.00000
  Ta3 Ta 0.73532 0.26468 0.50000 1.00000
  Ta4 Ta 0.25080 0.74920 0.00000 1.00000
  Ta5 Ta 0.74920 0.25080 1.00000 1.00000
  Ta6 Ta 0.74638 0.74638 0.50002 1.00000
  Ti1 Ti 0.24930 0.24930 0.00002 1.00000
  Ti2 Ti 0.75070 0.75070 0.99998 1.00000
  Re1 Re 0.00001 0.00001 0.74953 1.00000
  Re2 Re 0.50001 0.99998 0.24769 1.00000
  Re3 Re 0.99998 0.50001 0.24769 1.00000
  Re4 Re 0.49999 0.00002 0.75231 1.00000
  Re5 Re 0.00002 0.49999 0.75231 1.00000
  Re6 Re 0.99999 0.99999 0.25047 1.00000
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