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Ta3Re

Alexandria ALEX

Alex-ID: agm003262002 · Space group: Cmcm (#63)

Basic Information

Formula
Ta3Re
Alex-ID
agm003262002
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.49
ų
Cell a
5.6106
Å
Cell b
5.6106
Å
Cell c
4.6189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Re
Re
2.00 · 25.0%
Ta
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-97.4306
eV
Raw total energy
-97.4306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.7631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_115_spg63

Decomposition

Ta4Re Ta2Re

Computed at

2021-12-03 10:46:12.332821

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: agm003262002).

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 agm003262002
data_agm003262002
_cell_length_a     5.61060
_cell_length_b     5.61060
_cell_length_c     4.61890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  71.01903
_cell_volume       137.49208
_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 0.62395 0.37605 0.25000 1.00000
  Re2 Re 0.37605 0.62395 0.75000 1.00000
  Ta1 Ta 0.86910 0.13090 0.75000 1.00000
  Ta2 Ta 0.13090 0.86910 0.25000 1.00000
  Ta3 Ta 0.87684 0.62753 0.75000 1.00000
  Ta4 Ta 0.12316 0.37247 0.25000 1.00000
  Ta5 Ta 0.37247 0.12316 0.75000 1.00000
  Ta6 Ta 0.62753 0.87684 0.25000 1.00000
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