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HfZr5Sb6

Alexandria ALEX

Alex-ID: agm003678059 · Space group: C2/m (#12)

Basic Information

Formula
HfZr5Sb6
Alex-ID
agm003678059
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.16
ų
Cell a
7.1759
Å
Cell b
7.1394
Å
Cell c
7.1693
Å
α angle
60.14
°
β angle
80.41
°
γ angle
70.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr5Sb6
Hf
1.00 · 8.3%
Zr
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.5100
eV/atom
Corrected total energy
-83.5486
eV
Raw total energy
-83.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.3226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

ZrSb HfSb

Computed at

2022-04-10 05:33:46.683890

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: agm003678059).

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 agm003678059
data_agm003678059
_cell_length_a     7.17590
_cell_length_b     7.13936
_cell_length_c     7.16934
_cell_angle_alpha  60.13825
_cell_angle_beta   80.40629
_cell_angle_gamma  70.44444
_cell_volume       300.15538
_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 0.50000 0.17253 0.65493 1.00000
  Zr2 Zr 0.00000 0.33356 0.33287 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.66644 0.66713 1.00000
  Zr5 Zr 0.50000 0.82747 0.34507 1.00000
  Sb1 Sb 0.75316 0.08215 0.32889 1.00000
  Sb2 Sb 0.24684 0.58896 0.32889 1.00000
  Sb3 Sb 0.25239 0.24455 0.00000 1.00000
  Sb4 Sb 0.74761 0.75545 1.00000 1.00000
  Sb5 Sb 0.75316 0.41104 0.67111 1.00000
  Sb6 Sb 0.24684 0.91785 0.67111 1.00000
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