Sr4HfTi3(GeO5)4

Alexandria ALEX

Alex-ID: agm010998079 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr4HfTi3(GeO5)4

Alex-ID

agm010998079

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

431.33

Å³

Cell a

6.9314

Cell b

8.1487

Cell c

8.2254

α angle

68.59

β angle

86.89

γ angle

86.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4HfTi3(GeO5)4

4.00 · 12.5%

1.00 · 3.1%

3.00 · 9.4%

4.00 · 12.5%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.0017

eV/atom

Formation energy

-3.0944

eV/atom

Corrected total energy

-257.0510

Raw total energy

-243.0052

Electronic Structure

Indirect band gap

2.8134

Direct band gap

2.9683

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB3C4D4E20_1_spg2

Decomposition

SrTiGeO5 SrHfGeO5

Computed at

2024-07-25 17:01:55.284569

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: agm010998079).

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 agm010998079
data_agm010998079
_cell_length_a     6.93137
_cell_length_b     8.14871
_cell_length_c     8.22543
_cell_angle_alpha  68.59130
_cell_angle_beta   86.89480
_cell_angle_gamma  86.14666
_cell_volume       431.33271
_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 0.36213 0.46396 0.80268 1.00000
  Sr2 Sr 0.87585 0.95315 0.30376 1.00000
  Sr3 Sr 0.12415 0.04685 0.69624 1.00000
  Sr4 Sr 0.63787 0.53604 0.19732 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.24948 0.25450 0.24925 1.00000
  Ti3 Ti 0.75052 0.74550 0.75075 1.00000
  Ge1 Ge 0.11967 0.68993 0.06148 1.00000
  Ge2 Ge 0.62495 0.19083 0.55811 1.00000
  Ge3 Ge 0.37505 0.80917 0.44189 1.00000
  Ge4 Ge 0.88033 0.31007 0.93852 1.00000
  O1 O 0.54405 0.83803 0.26437 1.00000
  O2 O 0.04538 0.34200 0.75735 1.00000
  O3 O 0.29614 0.51175 0.10216 1.00000
  O4 O 0.79417 0.00628 0.59812 1.00000
  O5 O 0.95462 0.65800 0.24265 1.00000
  O6 O 0.45595 0.16197 0.73563 1.00000
  O7 O 0.20583 0.99372 0.40188 1.00000
  O8 O 0.70386 0.48825 0.89784 1.00000
  O9 O 0.51309 0.22564 0.35794 1.00000
  O10 O 0.01574 0.71875 0.85787 1.00000
  O11 O 0.77069 0.10625 0.98478 1.00000
  O12 O 0.25604 0.60973 0.48467 1.00000
  O13 O 0.98426 0.28125 0.14213 1.00000
  O14 O 0.48691 0.77436 0.64206 1.00000
  O15 O 0.74396 0.39027 0.51533 1.00000
  O16 O 0.22931 0.89375 0.01522 1.00000
  O17 O 0.12675 0.31974 0.43268 1.00000
  O18 O 0.63279 0.80363 0.93262 1.00000
  O19 O 0.36721 0.19637 0.06738 1.00000
  O20 O 0.87325 0.68026 0.56732 1.00000

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