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Hf3Zr5Sc3

Alexandria ALEX

Alex-ID: agm005684647 · Space group: P-62m (#189)

Basic Information

Formula
Hf3Zr5Sc3
Alex-ID
agm005684647
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
266.04
ų
Cell a
3.0681
Å
Cell b
10.0063
Å
Cell c
10.0063
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr5Sc3
Hf
3.00 · 27.3%
Zr
5.00 · 45.5%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4265
eV/atom
Formation energy
0.3980
eV/atom
Corrected total energy
-87.2171
eV
Raw total energy
-87.2171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7455
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

ZrSc2 Hf5Sc HfZr4Sc

Computed at

2023-06-23 01:06:32.458508

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: agm005684647).

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 agm005684647
data_agm005684647
_cell_length_a     3.06811
_cell_length_b     10.00634
_cell_length_c     10.00634
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00011
_cell_angle_gamma  89.99951
_cell_volume       266.04324
_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 0.58506 0.00000 1.00000
  Hf2 Hf 1.00000 0.00000 0.58506 1.00000
  Hf3 Hf 1.00000 0.41494 0.41494 1.00000
  Zr1 Zr 0.50000 0.66667 0.33333 1.00000
  Zr2 Zr 0.50000 0.33333 0.66667 1.00000
  Zr3 Zr 0.50000 0.34232 1.00000 1.00000
  Zr4 Zr 0.50000 0.65768 0.65768 1.00000
  Zr5 Zr 0.50000 1.00000 0.34232 1.00000
  Sc1 Sc 0.50000 0.83693 1.00000 1.00000
  Sc2 Sc 0.50000 0.16307 0.16307 1.00000
  Sc3 Sc 0.50000 1.00000 0.83693 1.00000
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