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Hf6ZrSc2

Alexandria ALEX

Alex-ID: agm005659943 · Space group: C2/m (#12)

Basic Information

Formula
Hf6ZrSc2
Alex-ID
agm005659943
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.53
ų
Cell a
3.2038
Å
Cell b
7.8644
Å
Cell c
12.0766
Å
α angle
135.13
°
β angle
89.99
°
γ angle
78.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6ZrSc2
Hf
6.00 · 66.7%
Zr
1.00 · 11.1%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-80.7711
eV
Raw total energy
-80.7711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
10.8311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1456_spg71

Decomposition

ZrSc2 Hf5Sc HfZr4Sc

Computed at

2023-07-12 22:20:28.493602

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: agm005659943).

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 agm005659943
data_agm005659943
_cell_length_a     3.20385
_cell_length_b     7.86437
_cell_length_c     12.07662
_cell_angle_alpha  135.13392
_cell_angle_beta   89.98603
_cell_angle_gamma  78.26502
_cell_volume       205.52832
_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 0.70244 0.59540 0.26453 1.00000
  Hf2 Hf 0.29756 0.40460 0.73547 1.00000
  Hf3 Hf 0.66870 0.66301 0.66237 1.00000
  Hf4 Hf 0.96080 0.07833 0.41022 1.00000
  Hf5 Hf 0.03920 0.92167 0.58978 1.00000
  Hf6 Hf 0.33130 0.33699 0.33763 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.62677 0.74615 0.07844 1.00000
  Sc2 Sc 0.37323 0.25385 0.92156 1.00000
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