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Sr4HfZr3O12

Alexandria ALEX

Alex-ID: agm044282271 · Space group: P-1 (#2)

Basic Information

Formula
Sr4HfZr3O12
Alex-ID
agm044282271
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.50
ų
Cell a
5.8341
Å
Cell b
5.8914
Å
Cell c
8.2772
Å
α angle
89.99
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4HfZr3O12
Sr
4.00 · 20.0%
Hf
1.00 · 5.0%
Zr
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-3.7014
eV/atom
Corrected total energy
-175.8819
eV
Raw total energy
-167.4544
eV

Electronic Structure

Indirect band gap
3.7072
eV
Direct band gap
3.7256
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

SrZrO3 SrHfO3

Computed at

2024-09-27 07:23:33.031939

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: agm044282271).

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 agm044282271
data_agm044282271
_cell_length_a     5.83407
_cell_length_b     5.89145
_cell_length_c     8.27725
_cell_angle_alpha  89.99338
_cell_angle_beta   90.01305
_cell_angle_gamma  90.00463
_cell_volume       284.49808
_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
  Sr1 Sr 0.99299 0.03173 0.25115 1.00000
  Sr2 Sr 0.49320 0.46889 0.74887 1.00000
  Sr3 Sr 0.50680 0.53111 0.25113 1.00000
  Sr4 Sr 0.00701 0.96827 0.74885 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.57573 0.02017 0.74972 1.00000
  O2 O 0.21505 0.21938 0.53906 1.00000
  O3 O 0.21096 0.21151 0.96048 1.00000
  O4 O 0.71105 0.28864 0.04007 1.00000
  O5 O 0.71924 0.28450 0.46065 1.00000
  O6 O 0.07409 0.48109 0.25228 1.00000
  O7 O 0.92591 0.51891 0.74772 1.00000
  O8 O 0.28076 0.71550 0.53935 1.00000
  O9 O 0.28895 0.71136 0.95993 1.00000
  O10 O 0.78904 0.78849 0.03952 1.00000
  O11 O 0.78495 0.78062 0.46094 1.00000
  O12 O 0.42427 0.97983 0.25028 1.00000
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