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Ti3Re3Tc

Alexandria ALEX

Alex-ID: agm005989869 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3Re3Tc
Alex-ID
agm005989869
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.45
ų
Cell a
6.0747
Å
Cell b
6.0747
Å
Cell c
6.1211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Re3Tc
Ti
6.00 · 42.9%
Re
6.00 · 42.9%
Tc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5552
eV/atom
Formation energy
0.1174
eV/atom
Corrected total energy
-141.1467
eV
Raw total energy
-141.1467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
13.4122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ti6ReTc5 Ti2Re3 Ti5ReTc6

Computed at

2023-08-06 21:14:25.072148

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: agm005989869).

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 agm005989869
data_agm005989869
_cell_length_a     6.07467
_cell_length_b     6.07467
_cell_length_c     6.12106
_cell_angle_alpha  89.99989
_cell_angle_beta   89.99989
_cell_angle_gamma  86.46018
_cell_volume       225.44631
_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 1.00000 1.00000 0.74979 1.00000
  Ti2 Ti 0.50000 0.00000 0.24233 1.00000
  Ti3 Ti 0.00000 0.50000 0.24233 1.00000
  Ti4 Ti 0.50000 1.00000 0.75767 1.00000
  Ti5 Ti 1.00000 0.50000 0.75767 1.00000
  Ti6 Ti 0.00000 0.00000 0.25021 1.00000
  Re1 Re 0.26264 0.26264 0.50000 1.00000
  Re2 Re 0.32046 0.67954 0.50000 1.00000
  Re3 Re 0.67954 0.32046 0.50000 1.00000
  Re4 Re 0.28586 0.71414 1.00000 1.00000
  Re5 Re 0.71414 0.28586 0.00000 1.00000
  Re6 Re 0.73736 0.73736 0.50000 1.00000
  Tc1 Tc 0.23495 0.23495 0.00001 1.00000
  Tc2 Tc 0.76505 0.76505 0.99999 1.00000
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