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Ti5Sb4

Alexandria ALEX

Alex-ID: agm002190832 · Space group: I4/m (#87)

Basic Information

Formula
Ti5Sb4
Alex-ID
agm002190832
Elements
2
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
196.12
ų
Cell a
3.6519
Å
Cell b
7.5524
Å
Cell c
7.5524
Å
α angle
86.65
°
β angle
76.01
°
γ angle
76.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Sb4
Sb
4.00 · 44.4%
Ti
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.4207
eV/atom
Corrected total energy
-59.7504
eV
Raw total energy
-59.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1754
Total magnetisation
1.6940
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

TiSb Ti5Sb3

Computed at

2018-06-10 09:22:12

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: agm002190832).

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 agm002190832
data_agm002190832
_cell_length_a     3.65190
_cell_length_b     7.55238
_cell_length_c     7.55238
_cell_angle_alpha  86.64895
_cell_angle_beta   76.00887
_cell_angle_gamma  76.00887
_cell_volume       196.12271
_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 0.05926 0.65840 0.22308 1.00000
  Sb2 Sb 0.71766 0.22308 0.34160 1.00000
  Sb3 Sb 0.28234 0.77692 0.65840 1.00000
  Sb4 Sb 0.94074 0.34160 0.77692 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.31219 0.30883 0.06678 1.00000
  Ti3 Ti 0.62103 0.06678 0.69117 1.00000
  Ti4 Ti 0.37897 0.93322 0.30883 1.00000
  Ti5 Ti 0.68781 0.69117 0.93322 1.00000
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