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Hf2ZrO

Alexandria ALEX

Alex-ID: agm005682950 · Space group: Cc (#9)

Basic Information

Formula
Hf2ZrO
Alex-ID
agm005682950
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
140.90
ų
Cell a
5.6092
Å
Cell b
5.6092
Å
Cell c
6.0879
Å
α angle
90.35
°
β angle
117.23
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrO
Hf
4.00 · 50.0%
Zr
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.5452
eV/atom
Corrected total energy
-79.1877
eV
Raw total energy
-77.7832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
2.4082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_844_spg9

Decomposition

Hf3O Zr3O

Computed at

2023-07-13 06:09:59.151149

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: agm005682950).

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 agm005682950
data_agm005682950
_cell_length_a     5.60920
_cell_length_b     5.60920
_cell_length_c     6.08787
_cell_angle_alpha  90.35223
_cell_angle_beta   117.23264
_cell_angle_gamma  119.78011
_cell_volume       140.89585
_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 0.22379 0.19153 0.59661 1.00000
  Hf2 Hf 0.56418 0.87163 0.59711 1.00000
  Hf3 Hf 0.90509 0.37283 0.09661 1.00000
  Hf4 Hf 0.22548 0.03293 0.09711 1.00000
  Zr1 Zr 0.89894 0.53115 0.59598 1.00000
  Zr2 Zr 0.56483 0.69704 0.09598 1.00000
  O1 O 0.06077 0.27459 0.84664 1.00000
  O2 O 0.07205 0.78587 0.34664 1.00000
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