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Ta7Re2

Alexandria ALEX

Alex-ID: agm017354338 · Space group: C2/m (#12)

Basic Information

Formula
Ta7Re2
Alex-ID
agm017354338
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.17
ų
Cell a
5.4511
Å
Cell b
5.4511
Å
Cell c
9.8603
Å
α angle
71.77
°
β angle
108.23
°
γ angle
145.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta7Re2
Ta
7.00 · 77.8%
Re
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.2298
eV/atom
Corrected total energy
-109.9327
eV
Raw total energy
-109.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Ta4Re Ta2Re

Computed at

2025-01-25 07:53:08

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: agm017354338).

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 agm017354338
data_agm017354338
_cell_length_a     5.45115
_cell_length_b     5.45115
_cell_length_c     9.86031
_cell_angle_alpha  71.76802
_cell_angle_beta   108.23198
_cell_angle_gamma  145.65946
_cell_volume       156.17092
_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 0.00000 1.00000
  Ta2 Ta 0.67254 0.32746 0.88652 1.00000
  Ta3 Ta 0.32746 0.67254 0.11348 1.00000
  Ta4 Ta 0.32951 0.67049 0.43709 1.00000
  Ta5 Ta 0.99473 0.00527 0.66963 1.00000
  Ta6 Ta 0.00527 0.99473 0.33037 1.00000
  Ta7 Ta 0.67049 0.32951 0.56291 1.00000
  Re1 Re 0.33537 0.66463 0.77979 1.00000
  Re2 Re 0.66463 0.33537 0.22021 1.00000
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