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TaRe3

Alexandria ALEX

Alex-ID: agm005493375 · Space group: Cmcm (#63)

Basic Information

Formula
TaRe3
Alex-ID
agm005493375
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
126.10
ų
Cell a
5.4874
Å
Cell b
5.4874
Å
Cell c
4.4113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaRe3
Ta
2.00 · 25.0%
Re
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.0332
eV/atom
Corrected total energy
-98.6591
eV
Raw total energy
-98.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.5348
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_1764_spg12

Decomposition

Ta5Re24 TaRe

Computed at

2023-03-19 04:42:38.560650

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: agm005493375).

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 agm005493375
data_agm005493375
_cell_length_a     5.48736
_cell_length_b     5.48736
_cell_length_c     4.41130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.32153
_cell_volume       126.09578
_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 0.63090 0.36910 0.75000 1.00000
  Ta2 Ta 0.36910 0.63090 0.25000 1.00000
  Re1 Re 0.86949 0.61702 0.25000 1.00000
  Re2 Re 0.89326 0.10674 0.25000 1.00000
  Re3 Re 0.61702 0.86949 0.75000 1.00000
  Re4 Re 0.38298 0.13051 0.25000 1.00000
  Re5 Re 0.10674 0.89326 0.75000 1.00000
  Re6 Re 0.13051 0.38298 0.75000 1.00000
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