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Ba4HfZr3O12

Alexandria ALEX

Alex-ID: agm042527770 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba4HfZr3O12
Alex-ID
agm042527770
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
305.47
ų
Cell a
4.2424
Å
Cell b
4.2424
Å
Cell c
16.9728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4HfZr3O12
Ba
4.00 · 20.0%
Hf
1.00 · 5.0%
Zr
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-3.6765
eV/atom
Corrected total energy
-176.3173
eV
Raw total energy
-167.8898
eV

Electronic Structure

Indirect band gap
3.0732
eV
Direct band gap
3.2840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_36_spg123

Decomposition

Ba2HfZrO6 BaZrO3

Computed at

2024-11-10 15:47:18.118973

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: agm042527770).

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 agm042527770
data_agm042527770
_cell_length_a     4.24237
_cell_length_b     4.24237
_cell_length_c     16.97282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.47158
_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 0.50000 0.50000 0.87635 1.00000
  Ba2 Ba 0.50000 0.50000 0.12365 1.00000
  Ba3 Ba 0.50000 0.50000 0.37442 1.00000
  Ba4 Ba 0.50000 0.50000 0.62558 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.24889 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.75111 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.24896 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.75104 1.00000
  O5 O 0.00000 0.00000 0.87695 1.00000
  O6 O 0.00000 0.00000 0.12305 1.00000
  O7 O 0.00000 0.00000 0.37439 1.00000
  O8 O 0.00000 0.00000 0.62561 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.50000 0.24896 1.00000
  O11 O 0.00000 0.50000 0.50000 1.00000
  O12 O 0.00000 0.50000 0.75104 1.00000
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