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Ti3SbH3

Alexandria ALEX

Alex-ID: agm003547762 · Space group: R-3 (#148)

Basic Information

Formula
Ti3SbH3
Alex-ID
agm003547762
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
179.51
ų
Cell a
5.8295
Å
Cell b
5.8295
Å
Cell c
6.9664
Å
α angle
65.27
°
β angle
65.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3SbH3
Ti
6.00 · 42.9%
Sb
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-79.4419
eV
Raw total energy
-79.4419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8653
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C3_406_spg148

Decomposition

Ti5Sb3H TiH2

Computed at

2022-03-24 17:31:33.959891

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: agm003547762).

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 agm003547762
data_agm003547762
_cell_length_a     5.82950
_cell_length_b     5.82950
_cell_length_c     6.96645
_cell_angle_alpha  65.26648
_cell_angle_beta   65.26648
_cell_angle_gamma  60.00000
_cell_volume       179.50928
_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
  Ti1 Ti 0.22108 0.55675 0.33212 1.00000
  Ti2 Ti 0.89004 0.22108 0.33212 1.00000
  Ti3 Ti 0.55675 0.89004 0.33212 1.00000
  Ti4 Ti 0.44325 0.10996 0.66788 1.00000
  Ti5 Ti 0.10996 0.77892 0.66788 1.00000
  Ti6 Ti 0.77892 0.44325 0.66788 1.00000
  Sb1 Sb 0.33338 0.33338 0.99986 1.00000
  Sb2 Sb 0.66662 0.66662 0.00014 1.00000
  H1 H 0.45001 0.79205 0.63419 1.00000
  H2 H 0.79205 0.12375 0.63419 1.00000
  H3 H 0.12375 0.45001 0.63419 1.00000
  H4 H 0.87625 0.54999 0.36581 1.00000
  H5 H 0.20795 0.87625 0.36581 1.00000
  H6 H 0.54999 0.20795 0.36581 1.00000
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