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Re3Tc

Alexandria ALEX

Alex-ID: agm003262005 · Space group: I4/mmm (#139)

Basic Information

Formula
Re3Tc
Alex-ID
agm003262005
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.31
ų
Cell a
3.9134
Å
Cell b
8.2677
Å
Cell c
3.9134
Å
α angle
76.31
°
β angle
90.00
°
γ angle
76.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Tc
Re
6.00 · 75.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0610
eV/atom
Corrected total energy
-94.9327
eV
Raw total energy
-94.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
7.4591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Re4Tc ReTc

Computed at

2021-12-03 10:50:38.787516

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: agm003262005).

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 agm003262005
data_agm003262005
_cell_length_a     3.91337
_cell_length_b     8.26769
_cell_length_c     3.91337
_cell_angle_alpha  76.31012
_cell_angle_beta   90.00000
_cell_angle_gamma  76.31012
_cell_volume       119.31275
_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 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.87440 0.25120 0.87440 1.00000
  Re3 Re 0.12560 0.74880 0.12560 1.00000
  Re4 Re 0.25000 0.50000 0.75000 1.00000
  Re5 Re 0.75000 0.50000 0.25000 1.00000
  Re6 Re 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.62444 0.75113 0.62444 1.00000
  Tc2 Tc 0.37556 0.24887 0.37556 1.00000
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