Navigation

HEAS Data Platform · Materials Science Database

Hf2BiO6

Alexandria ALEX

Alex-ID: agm097599458 · Space group: Amm2 (#38)

Basic Information

Formula
Hf2BiO6
Alex-ID
agm097599458
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
140.39
ų
Cell a
4.0295
Å
Cell b
4.0583
Å
Cell c
8.8178
Å
α angle
90.08
°
β angle
103.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2BiO6
Hf
2.00 · 22.2%
Bi
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-3.0239
eV/atom
Corrected total energy
-80.7521
eV
Raw total energy
-76.5384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.1424
Total magnetisation
0.1445
μB

Additional Information

Prototype ID

AB2C6_3839_spg1

Decomposition

BiO2 HfO2

Computed at

2025-04-07 04:21:37

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: agm097599458).

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 agm097599458
data_agm097599458
_cell_length_a     4.02948
_cell_length_b     4.05834
_cell_length_c     8.81780
_cell_angle_alpha  90.07527
_cell_angle_beta   103.19518
_cell_angle_gamma  90.00221
_cell_volume       140.38999
_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 0.10341 0.88858 0.90067 1.00000
  Hf2 Hf 0.95342 0.38761 0.60174 1.00000
  Bi1 Bi 0.28537 0.39000 0.26560 1.00000
  O1 O 0.62015 0.88820 0.93416 1.00000
  O2 O 0.41749 0.38576 0.52985 1.00000
  O3 O 0.82916 0.39374 0.35325 1.00000
  O4 O 0.07597 0.38841 0.84586 1.00000
  O5 O 0.23633 0.88991 0.16704 1.00000
  O6 O 0.97870 0.88780 0.65183 1.00000
Get direct link