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TaTi3Re4

Alexandria ALEX

Alex-ID: agm063553773 · Space group: P4/mmm (#123)

Basic Information

Formula
TaTi3Re4
Alex-ID
agm063553773
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.62
ų
Cell a
4.4348
Å
Cell b
4.4348
Å
Cell c
6.2858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi3Re4
Ta
1.00 · 12.5%
Ti
3.00 · 37.5%
Re
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.4270
eV/atom
Corrected total energy
-88.7462
eV
Raw total energy
-88.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

TaTiRe2 TiRe

Computed at

2024-12-20 17:14:39

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: agm063553773).

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 agm063553773
data_agm063553773
_cell_length_a     4.43475
_cell_length_b     4.43475
_cell_length_c     6.28583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.62370
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.50000 0.75235 1.00000
  Re2 Re 0.00000 0.50000 0.24765 1.00000
  Re3 Re 0.50000 0.00000 0.75235 1.00000
  Re4 Re 0.50000 0.00000 0.24765 1.00000
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