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Ta4Re3

Alexandria ALEX

Alex-ID: agm005486493 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Re3
Alex-ID
agm005486493
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.78
ų
Cell a
11.5934
Å
Cell b
11.5934
Å
Cell c
11.5934
Å
α angle
164.11
°
β angle
164.11
°
γ angle
22.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Re3
Ta
4.00 · 57.1%
Re
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-86.4935
eV
Raw total energy
-86.4935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Ta5Re3 TaRe

Computed at

2023-03-18 03:13:07.210038

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: agm005486493).

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 agm005486493
data_agm005486493
_cell_length_a     11.59341
_cell_length_b     11.59341
_cell_length_c     11.59341
_cell_angle_alpha  164.11048
_cell_angle_beta   164.11048
_cell_angle_gamma  22.54439
_cell_volume       116.77900
_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 0.14656 0.14656 0.00000 1.00000
  Ta2 Ta 0.43004 0.43004 0.00000 1.00000
  Ta3 Ta 0.56996 0.56996 0.00000 1.00000
  Ta4 Ta 0.85344 0.85344 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.28517 0.28517 0.00000 1.00000
  Re3 Re 0.71483 0.71483 0.00000 1.00000
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