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HfReP

Alexandria ALEX

Alex-ID: agm017356181 · Space group: P-62m (#189)

Basic Information

Formula
HfReP
Alex-ID
agm017356181
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
138.70
ų
Cell a
6.7449
Å
Cell b
6.7449
Å
Cell c
3.5205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfReP
Hf
3.00 · 33.3%
Re
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.8445
eV/atom
Corrected total energy
-91.0350
eV
Raw total energy
-91.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Re HfP

Computed at

2025-01-01 03:37:31

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: agm017356181).

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 agm017356181
data_agm017356181
_cell_length_a     6.74486
_cell_length_b     6.74486
_cell_length_c     3.52046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.69991
_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
  Hf1 Hf 0.00000 0.59231 0.00000 1.00000
  Hf2 Hf 0.40769 0.40769 0.00000 1.00000
  Hf3 Hf 0.59231 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.24722 0.50000 1.00000
  Re2 Re 0.75278 0.75278 0.50000 1.00000
  Re3 Re 0.24722 0.00000 0.50000 1.00000
  P1 P 0.66667 0.33333 0.50000 1.00000
  P2 P 0.33333 0.66667 0.50000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
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