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Hf5Zr6

Alexandria ALEX

Alex-ID: agm005537331 · Space group: Immm (#71)

Basic Information

Formula
Hf5Zr6
Alex-ID
agm005537331
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.94
ų
Cell a
4.8595
Å
Cell b
8.3757
Å
Cell c
8.3757
Å
α angle
116.37
°
β angle
106.88
°
γ angle
106.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Zr6
Hf
5.00 · 45.5%
Zr
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
0.0956
eV/atom
Corrected total energy
-100.0044
eV
Raw total energy
-100.0044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
11.3459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_70_spg71

Decomposition

HfZr2 Hf

Computed at

2023-05-29 12:39:13.612982

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: agm005537331).

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 agm005537331
data_agm005537331
_cell_length_a     4.85946
_cell_length_b     8.37567
_cell_length_c     8.37567
_cell_angle_alpha  116.36794
_cell_angle_beta   106.87840
_cell_angle_gamma  106.87841
_cell_volume       254.93980
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.65610 0.34390 1.00000
  Hf3 Hf 1.00000 0.34390 0.65610 1.00000
  Hf4 Hf 0.50000 0.79501 0.20499 1.00000
  Hf5 Hf 0.50000 0.20499 0.79501 1.00000
  Zr1 Zr 0.71096 0.21119 0.21119 1.00000
  Zr2 Zr 0.28904 0.78881 0.78881 1.00000
  Zr3 Zr 0.79705 0.65730 0.93639 1.00000
  Zr4 Zr 0.20294 0.06361 0.34270 1.00000
  Zr5 Zr 0.20295 0.34270 0.06361 1.00000
  Zr6 Zr 0.79706 0.93639 0.65730 1.00000
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