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Ba3Hf2UTi2O12

Alexandria ALEX

Alex-ID: agm010807802 · Space group: P1 (#1)

Basic Information

Formula
Ba3Hf2UTi2O12
Alex-ID
agm010807802
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.43
ų
Cell a
5.8055
Å
Cell b
5.8124
Å
Cell c
8.1625
Å
α angle
90.27
°
β angle
90.18
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Hf2UTi2O12
Ba
3.00 · 15.0%
Hf
2.00 · 10.0%
U
1.00 · 5.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-3.5136
eV/atom
Corrected total energy
-182.5230
eV
Raw total energy
-174.0955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
6.2912
Total magnetisation
3.7718
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

BaTiO3 UO2 BaHfO3 TiO

Computed at

2024-05-10 10:15:34.888387

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: agm010807802).

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 agm010807802
data_agm010807802
_cell_length_a     5.80550
_cell_length_b     5.81244
_cell_length_c     8.16248
_cell_angle_alpha  90.27342
_cell_angle_beta   90.17860
_cell_angle_gamma  90.29879
_cell_volume       275.42757
_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 0.47087 0.48890 0.74160 1.00000
  Ba2 Ba 0.97648 0.98547 0.74181 1.00000
  Ba3 Ba 0.47839 0.48144 0.24154 1.00000
  Hf1 Hf 0.97352 0.48116 0.49096 1.00000
  Hf2 Hf 0.47998 0.98776 0.99293 1.00000
  U1 U 0.99973 0.94853 0.24282 1.00000
  Ti1 Ti 0.97844 0.48465 0.99594 1.00000
  Ti2 Ti 0.47471 0.98599 0.48704 1.00000
  O1 O 0.73866 0.75875 0.46846 1.00000
  O2 O 0.75454 0.21738 0.02617 1.00000
  O3 O 0.23219 0.25107 0.99306 1.00000
  O4 O 0.23197 0.73545 0.49855 1.00000
  O5 O 0.21154 0.21764 0.48227 1.00000
  O6 O 0.20598 0.75023 0.98898 1.00000
  O7 O 0.72524 0.72848 0.00667 1.00000
  O8 O 0.71605 0.23402 0.46868 1.00000
  O9 O 0.49122 0.99452 0.73735 1.00000
  O10 O 0.95568 0.47878 0.74617 1.00000
  O11 O 0.42078 0.97325 0.24479 1.00000
  O12 O 0.99717 0.52635 0.23815 1.00000
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