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HfZr6Nb5

Alexandria ALEX

Alex-ID: agm014730642 · Space group: Immm (#71)

Basic Information

Formula
HfZr6Nb5
Alex-ID
agm014730642
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.71
ų
Cell a
7.5567
Å
Cell b
7.5567
Å
Cell c
7.5567
Å
α angle
142.43
°
β angle
98.80
°
γ angle
93.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr6Nb5
Hf
1.00 · 8.3%
Zr
6.00 · 50.0%
Nb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
0.0939
eV/atom
Corrected total energy
-110.4639
eV
Raw total energy
-110.4639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_85_spg71

Decomposition

HfZr2 Zr HfNb17

Computed at

2024-10-15 15:21:43.790540

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: agm014730642).

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 agm014730642
data_agm014730642
_cell_length_a     7.55673
_cell_length_b     7.55673
_cell_length_c     7.55673
_cell_angle_alpha  142.43225
_cell_angle_beta   98.80400
_cell_angle_gamma  93.11340
_cell_volume       248.70667
_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 0.00000 0.00000 1.00000
  Zr1 Zr 0.91363 0.16645 0.74717 1.00000
  Zr2 Zr 0.41928 0.16645 0.25283 1.00000
  Zr3 Zr 0.77010 0.50000 0.27010 1.00000
  Zr4 Zr 0.22990 0.50000 0.72990 1.00000
  Zr5 Zr 0.58072 0.83355 0.74717 1.00000
  Zr6 Zr 0.08637 0.83355 0.25283 1.00000
  Nb1 Nb 0.80829 0.30829 0.50000 1.00000
  Nb2 Nb 0.65737 0.65737 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.34263 0.34263 0.00000 1.00000
  Nb5 Nb 0.19171 0.69171 0.50000 1.00000
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