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HfZrO

Alexandria ALEX

Alex-ID: agm005653426 · Space group: P2_1/c (#14)

Basic Information

Formula
HfZrO
Alex-ID
agm005653426
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
189.55
ų
Cell a
5.7535
Å
Cell b
6.0599
Å
Cell c
6.0630
Å
α angle
116.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrO
Hf
4.00 · 33.3%
Zr
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-2.0008
eV/atom
Corrected total energy
-117.8490
eV
Raw total energy
-115.0398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0779
eV
DOS at Fermi level
4.6836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10320_spg14

Decomposition

Hf3O Zr3O HfO2

Computed at

2023-06-18 04:44:10.895348

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: agm005653426).

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 agm005653426
data_agm005653426
_cell_length_a     5.75350
_cell_length_b     6.05991
_cell_length_c     6.06295
_cell_angle_alpha  116.27110
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.55468
_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 0.66107 0.86951 0.63005 1.00000
  Hf2 Hf 0.33893 0.13049 0.36995 1.00000
  Hf3 Hf 0.16107 0.63049 0.36995 1.00000
  Hf4 Hf 0.83893 0.36951 0.63005 1.00000
  Zr1 Zr 0.65769 0.36813 0.13130 1.00000
  Zr2 Zr 0.34231 0.63187 0.86870 1.00000
  Zr3 Zr 0.84231 0.86813 0.13130 1.00000
  Zr4 Zr 0.15769 0.13187 0.86870 1.00000
  O1 O 0.00434 0.25680 0.25979 1.00000
  O2 O 0.49566 0.75680 0.25979 1.00000
  O3 O 0.99566 0.74320 0.74021 1.00000
  O4 O 0.50434 0.24320 0.74021 1.00000
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