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Ba2HfUO6

Alexandria ALEX

Alex-ID: agm010729976 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2HfUO6
Alex-ID
agm010729976
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
324.59
ų
Cell a
10.6453
Å
Cell b
10.6453
Å
Cell c
10.6453
Å
α angle
33.35
°
β angle
33.35
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HfUO6
Ba
4.00 · 20.0%
Hf
2.00 · 10.0%
U
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-3.6034
eV/atom
Corrected total energy
-181.7403
eV
Raw total energy
-173.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
11.9762
Total magnetisation
4.0109
μB

Additional Information

Prototype ID

ABC2D6_2575_spg166

Decomposition

Ba2U2O7 Ba5U3O12 BaHfO3 U

Computed at

2024-04-09 21:03:18.086637

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: agm010729976).

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 agm010729976
data_agm010729976
_cell_length_a     10.64527
_cell_length_b     10.64527
_cell_length_c     10.64527
_cell_angle_alpha  33.34720
_cell_angle_beta   33.34720
_cell_angle_gamma  33.34720
_cell_volume       324.58797
_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
  Ba1 Ba 0.74665 0.74665 0.74665 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.25335 0.25335 0.25335 1.00000
  Ba4 Ba 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.37267 0.37267 0.37267 1.00000
  Hf2 Hf 0.62733 0.62733 0.62733 1.00000
  U1 U 0.87763 0.87763 0.87763 1.00000
  U2 U 0.12237 0.12237 0.12237 1.00000
  O1 O 0.73423 0.25280 0.25280 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.26577 0.74720 0.74720 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.74720 0.26577 0.74720 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  O8 O 0.25280 0.73423 0.25280 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.74720 0.74720 0.26577 1.00000
  O11 O 0.00000 0.00000 0.50000 1.00000
  O12 O 0.25280 0.25280 0.73423 1.00000
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