Sr3Hf(GaO2)10

Alexandria ALEX

Alex-ID: agm008942018 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Sr3Hf(GaO2)10

Alex-ID

agm008942018

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

461.90

Å³

Cell a

9.8484

Cell b

9.8484

Cell c

5.2415

α angle

74.78

β angle

105.22

γ angle

105.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3Hf(GaO2)10

3.00 · 8.8%

1.00 · 2.9%

10.00 · 29.4%

20.00 · 58.8%

Energy & Stability

Energy above hull

0.0267

eV/atom

Formation energy

-2.6404

eV/atom

Corrected total energy

-234.2536

Raw total energy

-220.2077

Electronic Structure

Indirect band gap

2.5785

Direct band gap

2.6066

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C10D20_0_spg12

Decomposition

SrGa4O7 HfO2 SrHfO3

Computed at

2024-12-31 19:04:07

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: agm008942018).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008942018
data_agm008942018
_cell_length_a     9.84838
_cell_length_b     9.84838
_cell_length_c     5.24146
_cell_angle_alpha  74.78409
_cell_angle_beta   105.21591
_cell_angle_gamma  105.81073
_cell_volume       461.90105
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.72577 0.27423 0.70283 1.00000
  Sr3 Sr 0.27423 0.72577 0.29717 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.13749 0.41926 0.83388 1.00000
  Ga2 Ga 0.41926 0.13749 0.16612 1.00000
  Ga3 Ga 0.86251 0.58074 0.16612 1.00000
  Ga4 Ga 0.58074 0.86251 0.83388 1.00000
  Ga5 Ga 0.63718 0.63718 0.50000 1.00000
  Ga6 Ga 0.36282 0.36282 0.50000 1.00000
  Ga7 Ga 0.00728 0.72218 0.65249 1.00000
  Ga8 Ga 0.72218 0.00728 0.34751 1.00000
  Ga9 Ga 0.99272 0.27782 0.34751 1.00000
  Ga10 Ga 0.27782 0.99272 0.65249 1.00000
  O1 O 0.45441 0.29891 0.89074 1.00000
  O2 O 0.29891 0.45441 0.10926 1.00000
  O3 O 0.54559 0.70109 0.10926 1.00000
  O4 O 0.70109 0.54559 0.89074 1.00000
  O5 O 0.27940 0.99476 0.00835 1.00000
  O6 O 0.99476 0.27940 0.99165 1.00000
  O7 O 0.72060 0.00524 0.99165 1.00000
  O8 O 0.00524 0.72060 0.00835 1.00000
  O9 O 0.56837 0.43163 0.40731 1.00000
  O10 O 0.43163 0.56837 0.59269 1.00000
  O11 O 0.09589 0.90411 0.49014 1.00000
  O12 O 0.90411 0.09589 0.50986 1.00000
  O13 O 0.12011 0.60174 0.64501 1.00000
  O14 O 0.60174 0.12011 0.35499 1.00000
  O15 O 0.87989 0.39826 0.35499 1.00000
  O16 O 0.39826 0.87989 0.64501 1.00000
  O17 O 0.82973 0.67135 0.41621 1.00000
  O18 O 0.67135 0.82973 0.58379 1.00000
  O19 O 0.17027 0.32865 0.58379 1.00000
  O20 O 0.32865 0.17027 0.41621 1.00000

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