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Sr2Ti2HO5

Alexandria ALEX

Alex-ID: agm073027239 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Sr2Ti2HO5
Alex-ID
agm073027239
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
246.76
ų
Cell a
8.8084
Å
Cell b
8.8084
Å
Cell c
8.8084
Å
α angle
142.97
°
β angle
142.89
°
γ angle
53.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ti2HO5
Sr
4.00 · 20.0%
Ti
4.00 · 20.0%
H
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-3.0724
eV/atom
Corrected total energy
-155.8470
eV
Raw total energy
-148.8241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
6.2697
Total magnetisation
0.6893
μB

Additional Information

Prototype ID

AB2C2D5_86_spg46

Decomposition

Sr20Ti15O49 SrTiO3 TiH2 SrH2

Computed at

2024-10-29 02:29:17

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: agm073027239).

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 agm073027239
data_agm073027239
_cell_length_a     8.80839
_cell_length_b     8.80839
_cell_length_c     8.80839
_cell_angle_alpha  142.96940
_cell_angle_beta   142.88960
_cell_angle_gamma  53.43115
_cell_volume       246.75765
_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 0.62000 0.11973 0.50027 1.00000
  Sr2 Sr 0.38000 0.88027 0.49973 1.00000
  Sr3 Sr 0.88054 0.38027 0.50027 1.00000
  Sr4 Sr 0.11946 0.61973 0.49973 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.23666 0.25000 0.98666 1.00000
  Ti4 Ti 0.76334 0.75000 0.01334 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  O1 O 0.16203 0.12830 0.03373 1.00000
  O2 O 0.83797 0.87170 0.96627 1.00000
  O3 O 0.40542 0.37170 0.03373 1.00000
  O4 O 0.59458 0.62830 0.96627 1.00000
  O5 O 0.75778 0.25778 0.00000 1.00000
  O6 O 0.24222 0.74222 0.00000 1.00000
  O7 O 0.24222 0.24222 0.50000 1.00000
  O8 O 0.75778 0.75778 0.50000 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.50000 1.00000
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