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Hf6Zn5Re

Alexandria ALEX

Alex-ID: agm006103451 · Space group: Cmmm (#65)

Basic Information

Formula
Hf6Zn5Re
Alex-ID
agm006103451
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.00
ų
Cell a
4.6731
Å
Cell b
6.6114
Å
Cell c
7.3715
Å
α angle
90.00
°
β angle
71.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Zn5Re
Re
1.00 · 8.3%
Zn
5.00 · 41.7%
Hf
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.2609
eV/atom
Corrected total energy
-81.6911
eV
Raw total energy
-81.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Hf6Zn5Re

Computed at

2023-09-12 14:33:04.903970

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: agm006103451).

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 agm006103451
data_agm006103451
_cell_length_a     4.67308
_cell_length_b     6.61141
_cell_length_c     7.37147
_cell_angle_alpha  90.00007
_cell_angle_beta   71.52020
_cell_angle_gamma  90.00026
_cell_volume       216.00268
_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
  Zn1 Zn 0.66946 0.50000 0.66108 1.00000
  Zn2 Zn 0.33391 1.00000 0.33219 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66609 0.00000 0.66781 1.00000
  Zn5 Zn 0.33054 0.50000 0.33892 1.00000
  Hf1 Hf 0.83562 0.75291 0.32877 1.00000
  Hf2 Hf 0.83561 0.24709 0.32877 1.00000
  Hf3 Hf 0.50000 0.24712 1.00000 1.00000
  Hf4 Hf 0.50000 0.75288 0.00000 1.00000
  Hf5 Hf 0.16439 0.75291 0.67123 1.00000
  Hf6 Hf 0.16438 0.24709 0.67123 1.00000
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