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Ba2TiSb

Alexandria ALEX

Alex-ID: agm002899345 · Space group: I-42d (#122)

Basic Information

Formula
Ba2TiSb
Alex-ID
agm002899345
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
305.56
ų
Cell a
9.5283
Å
Cell b
9.5283
Å
Cell c
7.5314
Å
α angle
50.76
°
β angle
50.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TiSb
Sb
2.00 · 25.0%
Ba
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9289
eV/atom
Formation energy
0.2634
eV/atom
Corrected total energy
-29.6185
eV
Raw total energy
-29.6185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.9641
Total magnetisation
5.5763
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba5Sb3 Ba Ti

Computed at

2016-03-15 23:48:59

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: agm002899345).

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 agm002899345
data_agm002899345
_cell_length_a     9.52828
_cell_length_b     9.52828
_cell_length_c     7.53138
_cell_angle_alpha  50.75985
_cell_angle_beta   50.75985
_cell_angle_gamma  90.00000
_cell_volume       305.56088
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.64155 0.12500 0.25000 1.00000
  Ba2 Ba 0.10845 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.35845 0.75000 1.00000
  Ba4 Ba 0.87500 0.89155 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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