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Sr2Ti5Sb3H2

Alexandria ALEX

Alex-ID: agm006397661 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ti5Sb3H2
Alex-ID
agm006397661
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.23
ų
Cell a
13.0871
Å
Cell b
13.0871
Å
Cell c
13.0871
Å
α angle
161.14
°
β angle
161.14
°
γ angle
26.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ti5Sb3H2
Sr
2.00 · 16.7%
Ti
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.6093
eV/atom
Corrected total energy
-69.0116
eV
Raw total energy
-69.0116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
5.7162
Total magnetisation
0.6014
μB

Additional Information

Prototype ID

A2B2C3D5_12_spg139

Decomposition

Ti7Sb3H2 Ti3SbH Sr16Sb11 TiH2

Computed at

2024-03-04 01:04:44.686458

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: agm006397661).

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 agm006397661
data_agm006397661
_cell_length_a     13.08712
_cell_length_b     13.08712
_cell_length_c     13.08712
_cell_angle_alpha  161.13598
_cell_angle_beta   161.13598
_cell_angle_gamma  26.80109
_cell_volume       234.22904
_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 0.69758 0.69758 0.00000 1.00000
  Sr2 Sr 0.30242 0.30242 0.00000 1.00000
  Ti1 Ti 0.57566 0.07566 0.50000 1.00000
  Ti2 Ti 0.42434 0.92434 0.50000 1.00000
  Ti3 Ti 0.07566 0.57566 0.50000 1.00000
  Ti4 Ti 0.92434 0.42434 0.50000 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.15351 0.15351 0.00000 1.00000
  Sb2 Sb 0.84649 0.84649 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.42240 0.42240 0.00000 1.00000
  H2 H 0.57760 0.57760 0.00000 1.00000
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