Navigation

HEAS Data Platform · Materials Science Database

Hf2ScCu6

Alexandria ALEX

Alex-ID: agm005609378 · Space group: P-3m1 (#164)

Basic Information

Formula
Hf2ScCu6
Alex-ID
agm005609378
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
140.55
ų
Cell a
5.5797
Å
Cell b
5.3931
Å
Cell c
5.3931
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ScCu6
Hf
2.00 · 22.2%
Sc
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-50.7717
eV
Raw total energy
-50.7717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

ScCu2 Sc2Cu7 Hf7Cu10

Computed at

2023-07-09 11:50:34.882903

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: agm005609378).

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 agm005609378
data_agm005609378
_cell_length_a     5.57973
_cell_length_b     5.39313
_cell_length_c     5.39313
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00000
_cell_volume       140.54801
_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 0.37191 0.66667 0.33333 1.00000
  Hf2 Hf 0.62809 0.33333 0.66667 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.84220 0.81763 0.63526 1.00000
  Cu2 Cu 0.84220 0.81763 0.18237 1.00000
  Cu3 Cu 0.15780 0.63526 0.81763 1.00000
  Cu4 Cu 0.84220 0.36474 0.18237 1.00000
  Cu5 Cu 0.15780 0.18237 0.81763 1.00000
  Cu6 Cu 0.15780 0.18237 0.36474 1.00000
Get direct link