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Ta3Re

Alexandria ALEX

Alex-ID: agm005498304 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ta3Re
Alex-ID
agm005498304
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
141.78
ų
Cell a
5.6783
Å
Cell b
5.6783
Å
Cell c
5.0776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.4438
eV/atom
Formation energy
0.1832
eV/atom
Corrected total energy
-94.5461
eV
Raw total energy
-94.5461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_440_spg194

Decomposition

Ta4Re Ta2Re

Computed at

2023-03-19 04:33:22.604866

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: agm005498304).

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 agm005498304
data_agm005498304
_cell_length_a     5.67827
_cell_length_b     5.67827
_cell_length_c     5.07765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.78313
_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 0.83118 0.16882 0.25000 1.00000
  Ta2 Ta 0.16882 0.83118 0.75000 1.00000
  Ta3 Ta 0.83118 0.66237 0.25000 1.00000
  Ta4 Ta 0.16882 0.33763 0.75000 1.00000
  Ta5 Ta 0.33763 0.16882 0.25000 1.00000
  Ta6 Ta 0.66237 0.83118 0.75000 1.00000
  Re1 Re 0.33333 0.66667 0.25000 1.00000
  Re2 Re 0.66667 0.33333 0.75000 1.00000
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