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Hf6Zr2Sc

Alexandria ALEX

Alex-ID: agm005688064 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Hf6Zr2Sc
Alex-ID
agm005688064
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
413.73
ų
Cell a
5.9202
Å
Cell b
8.5503
Å
Cell c
8.5503
Å
α angle
100.38
°
β angle
98.68
°
γ angle
98.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Zr2Sc
Hf
12.00 · 66.7%
Zr
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-164.1588
eV
Raw total energy
-164.1588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
22.6145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

Hf11Sc HfZr4Sc

Computed at

2023-07-09 12:35:01.933190

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: agm005688064).

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 agm005688064
data_agm005688064
_cell_length_a     5.92016
_cell_length_b     8.55032
_cell_length_c     8.55032
_cell_angle_alpha  100.37563
_cell_angle_beta   98.68225
_cell_angle_gamma  98.68224
_cell_volume       413.73260
_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 0.51666 0.35195 0.73780 1.00000
  Hf2 Hf 0.98334 0.26220 0.64805 1.00000
  Hf3 Hf 0.48334 0.64805 0.26220 1.00000
  Hf4 Hf 0.01666 0.73780 0.35195 1.00000
  Hf5 Hf 0.70088 0.92348 0.54868 1.00000
  Hf6 Hf 0.79912 0.45132 0.07652 1.00000
  Hf7 Hf 0.29912 0.07652 0.45132 1.00000
  Hf8 Hf 0.20088 0.54868 0.92348 1.00000
  Hf9 Hf 0.32396 0.25016 0.03388 1.00000
  Hf10 Hf 0.17604 0.96612 0.74984 1.00000
  Hf11 Hf 0.67604 0.74984 0.96612 1.00000
  Hf12 Hf 0.82396 0.03388 0.25016 1.00000
  Zr1 Zr 0.13443 0.37225 0.34065 1.00000
  Zr2 Zr 0.36557 0.65935 0.62775 1.00000
  Zr3 Zr 0.86557 0.62775 0.65935 1.00000
  Zr4 Zr 0.63443 0.34065 0.37225 1.00000
  Sc1 Sc 0.25000 0.90268 0.09732 1.00000
  Sc2 Sc 0.75000 0.09732 0.90268 1.00000
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