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Ba3CaHf2Ti2O12

Alexandria ALEX

Alex-ID: agm010729418 · Space group: C2 (#5)

Basic Information

Formula
Ba3CaHf2Ti2O12
Alex-ID
agm010729418
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
274.83
ų
Cell a
5.8028
Å
Cell b
5.8074
Å
Cell c
8.1558
Å
α angle
90.21
°
β angle
90.23
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaHf2Ti2O12
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Hf
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-3.6174
eV/atom
Corrected total energy
-175.3133
eV
Raw total energy
-166.8858
eV

Electronic Structure

Indirect band gap
2.4343
eV
Direct band gap
2.4343
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

BaTiO3 CaTiO3 BaHfO3

Computed at

2024-12-07 03:50:28.670025

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: agm010729418).

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 agm010729418
data_agm010729418
_cell_length_a     5.80283
_cell_length_b     5.80745
_cell_length_c     8.15584
_cell_angle_alpha  90.21127
_cell_angle_beta   90.22668
_cell_angle_gamma  90.53345
_cell_volume       274.83250
_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 0.49986 0.49990 0.24982 1.00000
  Ba2 Ba 0.00389 0.99567 0.24964 1.00000
  Ba3 Ba 0.50430 0.49524 0.75004 1.00000
  Ca1 Ca 0.05117 0.94315 0.74844 1.00000
  Hf1 Hf 0.50788 0.99731 0.50229 1.00000
  Hf2 Hf 0.00247 0.49169 0.99772 1.00000
  Ti1 Ti 0.50801 0.99642 0.99637 1.00000
  Ti2 Ti 0.00361 0.49060 0.50293 1.00000
  O1 O 0.23759 0.26014 0.50306 1.00000
  O2 O 0.73489 0.24911 0.99663 1.00000
  O3 O 0.74062 0.76321 0.99351 1.00000
  O4 O 0.24057 0.75369 0.50533 1.00000
  O5 O 0.75810 0.75815 0.50784 1.00000
  O6 O 0.24602 0.76064 0.99484 1.00000
  O7 O 0.24501 0.24488 0.99737 1.00000
  O8 O 0.75068 0.26633 0.50348 1.00000
  O9 O 0.99491 0.50559 0.25588 1.00000
  O10 O 0.49757 0.00182 0.24459 1.00000
  O11 O 0.00027 0.52316 0.74419 1.00000
  O12 O 0.47259 0.00327 0.75603 1.00000
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