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HfO2

Alexandria ALEX

Alex-ID: agm005221655 · Space group: P2_1/c (#14)

Basic Information

Formula
HfO2
Alex-ID
agm005221655
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
140.20
ų
Cell a
5.1936
Å
Cell b
5.1429
Å
Cell c
5.3248
Å
α angle
80.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfO2
Hf
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-4.0239
eV/atom
Corrected total energy
-127.7659
eV
Raw total energy
-122.1476
eV

Electronic Structure

Indirect band gap
4.0131
eV
Direct band gap
4.0964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_156_spg14

Decomposition

HfO2

Computed at

2022-12-02 00:38:14

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: agm005221655).

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 agm005221655
data_agm005221655
_cell_length_a     5.19362
_cell_length_b     5.14293
_cell_length_c     5.32483
_cell_angle_alpha  80.31370
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.20079
_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 0.54265 0.72401 0.70789 1.00000
  Hf2 Hf 0.04265 0.27599 0.79211 1.00000
  Hf3 Hf 0.45735 0.27599 0.29211 1.00000
  Hf4 Hf 0.95735 0.72401 0.20789 1.00000
  O1 O 0.25733 0.55103 0.97763 1.00000
  O2 O 0.75733 0.44897 0.52237 1.00000
  O3 O 0.74267 0.44897 0.02237 1.00000
  O4 O 0.24267 0.55103 0.47763 1.00000
  O5 O 0.67013 0.93231 0.34722 1.00000
  O6 O 0.17013 0.06769 0.15278 1.00000
  O7 O 0.32987 0.06769 0.65278 1.00000
  O8 O 0.82987 0.93231 0.84722 1.00000
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