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Cr5Re2Tc

Alexandria ALEX

Alex-ID: agm043379746 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr5Re2Tc
Alex-ID
agm043379746
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.25
ų
Cell a
6.6249
Å
Cell b
6.6249
Å
Cell c
6.6249
Å
α angle
143.29
°
β angle
143.29
°
γ angle
52.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Re2Tc
Cr
5.00 · 62.5%
Re
2.00 · 25.0%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
0.0416
eV/atom
Corrected total energy
-83.0466
eV
Raw total energy
-83.0466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6866
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Cr Cr7Re6 Tc

Computed at

2024-10-15 09:58:37.288128

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: agm043379746).

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 agm043379746
data_agm043379746
_cell_length_a     6.62494
_cell_length_b     6.62494
_cell_length_c     6.62494
_cell_angle_alpha  143.29416
_cell_angle_beta   143.29416
_cell_angle_gamma  52.88409
_cell_volume       103.24652
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.62084 0.12084 0.50000 1.00000
  Cr3 Cr 0.12084 0.62084 0.50000 1.00000
  Cr4 Cr 0.37916 0.87916 0.50000 1.00000
  Cr5 Cr 0.87916 0.37916 0.50000 1.00000
  Re1 Re 0.25124 0.25124 0.00000 1.00000
  Re2 Re 0.74876 0.74876 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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