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HfReTc2

Alexandria ALEX

Alex-ID: agm002895899 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
HfReTc2
Alex-ID
agm002895899
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.93
ų
Cell a
7.2470
Å
Cell b
7.2470
Å
Cell c
5.7934
Å
α angle
51.28
°
β angle
51.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfReTc2
Re
2.00 · 25.0%
Hf
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7815
eV/atom
Formation energy
0.4899
eV/atom
Corrected total energy
-82.3476
eV
Raw total energy
-82.3476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8991
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

HfTc2 Hf5Re24 Tc

Computed at

2023-03-27 00:06:24.717696

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: agm002895899).

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 agm002895899
data_agm002895899
_cell_length_a     7.24698
_cell_length_b     7.24698
_cell_length_c     5.79336
_cell_angle_alpha  51.28440
_cell_angle_beta   51.28440
_cell_angle_gamma  90.00000
_cell_volume       141.93383
_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 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.65837 0.12500 0.25000 1.00000
  Tc2 Tc 0.09163 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.34163 0.75000 1.00000
  Tc4 Tc 0.87500 0.90837 0.75000 1.00000
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