Navigation

HEAS Data Platform · Materials Science Database

Hf(Zr3Sc)2

Alexandria ALEX

Alex-ID: agm005651361 · Space group: C2/m (#12)

Basic Information

Formula
Hf(Zr3Sc)2
Alex-ID
agm005651361
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.96
ų
Cell a
3.2228
Å
Cell b
7.9503
Å
Cell c
10.2621
Å
α angle
125.53
°
β angle
80.95
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Zr3Sc)2
Hf
1.00 · 11.1%
Zr
6.00 · 66.7%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-73.7622
eV
Raw total energy
-73.7622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
11.9085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1792_spg12

Decomposition

ZrSc2 Zr3Sc HfZr4Sc

Computed at

2023-07-09 09:57:33.172718

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: agm005651361).

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 agm005651361
data_agm005651361
_cell_length_a     3.22277
_cell_length_b     7.95035
_cell_length_c     10.26205
_cell_angle_alpha  125.53467
_cell_angle_beta   80.95191
_cell_angle_gamma  90.05586
_cell_volume       209.96312
_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
  Zr1 Zr 0.92638 0.48062 0.14702 1.00000
  Zr2 Zr 0.07362 0.51938 0.85298 1.00000
  Zr3 Zr 0.66381 0.66958 0.67166 1.00000
  Zr4 Zr 0.74075 0.19037 0.52069 1.00000
  Zr5 Zr 0.25925 0.80963 0.47931 1.00000
  Zr6 Zr 0.33619 0.33042 0.32834 1.00000
  Sc1 Sc 0.40712 0.85749 0.18632 1.00000
  Sc2 Sc 0.59288 0.14251 0.81368 1.00000
Get direct link