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Hf(ScZn3)2

Alexandria ALEX

Alex-ID: agm017013395 · Space group: R-3m (#166)

Basic Information

Formula
Hf(ScZn3)2
Alex-ID
agm017013395
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.54
ų
Cell a
5.3783
Å
Cell b
5.3783
Å
Cell c
5.3783
Å
α angle
89.27
°
β angle
89.27
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(ScZn3)2
Hf
1.00 · 11.1%
Sc
2.00 · 22.2%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.3041
eV/atom
Corrected total energy
-33.0226
eV
Raw total energy
-33.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.2427
Total magnetisation
-0.0073
μB

Additional Information

Prototype ID

AB2C6_3781_spg12

Decomposition

ScZn2 HfZn2

Computed at

2025-01-19 05:37:11

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: agm017013395).

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 agm017013395
data_agm017013395
_cell_length_a     5.37830
_cell_length_b     5.37830
_cell_length_c     5.37830
_cell_angle_alpha  89.27129
_cell_angle_beta   89.27129
_cell_angle_gamma  89.27129
_cell_volume       155.53577
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.66943 0.66943 0.66943 1.00000
  Sc2 Sc 0.33057 0.33057 0.33057 1.00000
  Zn1 Zn 0.50000 0.16690 0.83310 1.00000
  Zn2 Zn 0.16690 0.83310 0.50000 1.00000
  Zn3 Zn 0.50000 0.83310 0.16690 1.00000
  Zn4 Zn 0.16690 0.50000 0.83310 1.00000
  Zn5 Zn 0.83310 0.16690 0.50000 1.00000
  Zn6 Zn 0.83310 0.50000 0.16690 1.00000
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