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Sr3YHf4O12

Alexandria ALEX

Alex-ID: agm045807540 · Space group: Pm (#6)

Basic Information

Formula
Sr3YHf4O12
Alex-ID
agm045807540
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
272.86
ų
Cell a
5.7213
Å
Cell b
8.1995
Å
Cell c
5.8165
Å
α angle
90.00
°
β angle
89.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3YHf4O12
Sr
3.00 · 15.0%
Y
1.00 · 5.0%
Hf
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-3.7460
eV/atom
Corrected total energy
-185.7631
eV
Raw total energy
-177.3356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Y4Hf3O12 SrHfO3 Hf6O Y2O3

Computed at

2025-01-22 23:10:12

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: agm045807540).

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 agm045807540
data_agm045807540
_cell_length_a     5.72127
_cell_length_b     8.19953
_cell_length_c     5.81653
_cell_angle_alpha  90.00000
_cell_angle_beta   89.89262
_cell_angle_gamma  90.00000
_cell_volume       272.86270
_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 0.00256 0.50000 0.96418 1.00000
  Sr2 Sr 0.50227 0.00000 0.52788 1.00000
  Sr3 Sr 0.99320 0.00000 0.03720 1.00000
  Y1 Y 0.50009 0.50000 0.44221 1.00000
  Hf1 Hf 0.50095 0.74879 0.99629 1.00000
  Hf2 Hf 0.99764 0.25181 0.50167 1.00000
  Hf3 Hf 0.50095 0.25121 0.99629 1.00000
  Hf4 Hf 0.99764 0.74819 0.50167 1.00000
  O1 O 0.56799 0.50000 0.04552 1.00000
  O2 O 0.89368 0.50000 0.51753 1.00000
  O3 O 0.43268 0.00000 0.97375 1.00000
  O4 O 0.06187 0.00000 0.48928 1.00000
  O5 O 0.80300 0.78015 0.80075 1.00000
  O6 O 0.70137 0.22121 0.29646 1.00000
  O7 O 0.21126 0.29119 0.21352 1.00000
  O8 O 0.30852 0.69397 0.69286 1.00000
  O9 O 0.21126 0.70881 0.21352 1.00000
  O10 O 0.30852 0.30603 0.69286 1.00000
  O11 O 0.80300 0.21985 0.80075 1.00000
  O12 O 0.70137 0.77879 0.29646 1.00000
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