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Hf5ZrSb5

Alexandria ALEX

Alex-ID: agm003674023 · Space group: C2/m (#12)

Basic Information

Formula
Hf5ZrSb5
Alex-ID
agm003674023
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.36
ų
Cell a
5.6397
Å
Cell b
7.0233
Å
Cell c
7.9682
Å
α angle
104.95
°
β angle
90.00
°
γ angle
113.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5ZrSb5
Hf
5.00 · 45.5%
Zr
1.00 · 9.1%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2770
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-81.9542
eV
Raw total energy
-81.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

HfZrSb HfSb

Computed at

2022-04-09 18:57:55.145003

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: agm003674023).

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 agm003674023
data_agm003674023
_cell_length_a     5.63968
_cell_length_b     7.02329
_cell_length_c     7.96817
_cell_angle_alpha  104.94535
_cell_angle_beta   90.00000
_cell_angle_gamma  113.67190
_cell_volume       277.35971
_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 0.66258 0.32516 0.35162 1.00000
  Hf2 Hf 0.58485 0.16969 0.68445 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.41515 0.83031 0.31555 1.00000
  Hf5 Hf 0.33742 0.67484 0.64838 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.82914 0.65828 0.16781 1.00000
  Sb2 Sb 0.82013 0.64026 0.68769 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.17987 0.35974 0.31231 1.00000
  Sb5 Sb 0.17086 0.34172 0.83219 1.00000
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