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Hf(ReRh)2

Alexandria ALEX

Alex-ID: agm003010372 · Space group: P4/mbm (#127)

Basic Information

Formula
Hf(ReRh)2
Alex-ID
agm003010372
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
161.48
ų
Cell a
7.6482
Å
Cell b
7.6482
Å
Cell c
2.7605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(ReRh)2
Re
4.00 · 40.0%
Hf
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4578
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-99.8885
eV
Raw total energy
-99.8885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
6.0368
Total magnetisation
-0.0088
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Hf5Re24 Re3Rh Hf3Rh5

Computed at

2023-03-26 16:16:50.678760

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: agm003010372).

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 agm003010372
data_agm003010372
_cell_length_a     7.64822
_cell_length_b     7.64822
_cell_length_c     2.76055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.47904
_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 0.37988 0.87988 0.00000 1.00000
  Re2 Re 0.87988 0.62012 0.00000 1.00000
  Re3 Re 0.62012 0.12012 0.00000 1.00000
  Re4 Re 0.12012 0.37988 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.17474 0.67474 0.50000 1.00000
  Rh2 Rh 0.67474 0.82526 0.50000 1.00000
  Rh3 Rh 0.82526 0.32526 0.50000 1.00000
  Rh4 Rh 0.32526 0.17474 0.50000 1.00000
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