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Hf2ZrSc6

Alexandria ALEX

Alex-ID: agm005656272 · Space group: P-6m2 (#187)

Basic Information

Formula
Hf2ZrSc6
Alex-ID
agm005656272
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
215.74
ų
Cell a
3.2538
Å
Cell b
3.2538
Å
Cell c
23.5298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrSc6
Hf
2.00 · 22.2%
Zr
1.00 · 11.1%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
0.0301
eV/atom
Corrected total energy
-66.1731
eV
Raw total energy
-66.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.1218
Total magnetisation
1.9824
μB

Additional Information

Prototype ID

AB2C6_374_spg187

Decomposition

ZrSc2 Sc Hf2Sc

Computed at

2023-07-09 11:34:53.726068

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: agm005656272).

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 agm005656272
data_agm005656272
_cell_length_a     3.25377
_cell_length_b     3.25377
_cell_length_c     23.52982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.73568
_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 0.33333 0.66667 0.66997 1.00000
  Hf2 Hf 0.33333 0.66667 0.33003 1.00000
  Zr1 Zr 0.66667 0.33333 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.10869 1.00000
  Sc2 Sc 0.66667 0.33333 0.56476 1.00000
  Sc3 Sc 0.66667 0.33333 0.22294 1.00000
  Sc4 Sc 0.66667 0.33333 0.77706 1.00000
  Sc5 Sc 0.66667 0.33333 0.43524 1.00000
  Sc6 Sc 0.33333 0.66667 0.89131 1.00000
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