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HfZrI

Alexandria ALEX

Alex-ID: agm002033859 · Space group: R3m (#160)

Basic Information

Formula
HfZrI
Alex-ID
agm002033859
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
223.41
ų
Cell a
3.4623
Å
Cell b
3.4623
Å
Cell c
21.5206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrI
I
3.00 · 33.3%
Hf
3.00 · 33.3%
Zr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4532
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-60.0576
eV
Raw total energy
-60.0576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2807
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC_2945_spg160

Decomposition

HfZr2 ZrI2 Hf

Computed at

2021-11-19 18:25:18

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: agm002033859).

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 agm002033859
data_agm002033859
_cell_length_a     3.46227
_cell_length_b     3.46227
_cell_length_c     21.52055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.41186
_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
  I1 I 0.00000 0.00000 0.11961 1.00000
  I2 I 0.33333 0.66667 0.78628 1.00000
  I3 I 0.66667 0.33333 0.45294 1.00000
  Hf1 Hf 0.00000 0.00000 0.89906 1.00000
  Hf2 Hf 0.33333 0.66667 0.56572 1.00000
  Hf3 Hf 0.66667 0.33333 0.23239 1.00000
  Zr1 Zr 0.00000 0.00000 0.33931 1.00000
  Zr2 Zr 0.33333 0.66667 0.00598 1.00000
  Zr3 Zr 0.66667 0.33333 0.67265 1.00000
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