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Ti5ZnSb3

Alexandria ALEX

Alex-ID: agm058044014 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ti5ZnSb3
Alex-ID
agm058044014
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
322.62
ų
Cell a
8.1985
Å
Cell b
8.1985
Å
Cell c
5.5423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5ZnSb3
Ti
10.00 · 55.6%
Zn
2.00 · 11.1%
Sb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-115.4927
eV
Raw total energy
-115.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Ti5ZnSb3

Computed at

2024-10-02 10:32:28.645996

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: agm058044014).

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 agm058044014
data_agm058044014
_cell_length_a     8.19848
_cell_length_b     8.19848
_cell_length_c     5.54227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       322.61563
_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 0.33333 0.66667 0.00000 1.00000
  Ti2 Ti 0.66667 0.33333 0.50000 1.00000
  Ti3 Ti 0.66667 0.33333 0.00000 1.00000
  Ti4 Ti 0.33333 0.66667 0.50000 1.00000
  Ti5 Ti 0.00000 0.72794 0.75000 1.00000
  Ti6 Ti 0.72794 0.00000 0.75000 1.00000
  Ti7 Ti 0.27206 0.27206 0.75000 1.00000
  Ti8 Ti 0.00000 0.27206 0.25000 1.00000
  Ti9 Ti 0.27206 0.00000 0.25000 1.00000
  Ti10 Ti 0.72794 0.72794 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.38337 0.75000 1.00000
  Sb2 Sb 0.38337 0.00000 0.75000 1.00000
  Sb3 Sb 0.61663 0.61663 0.75000 1.00000
  Sb4 Sb 0.00000 0.61663 0.25000 1.00000
  Sb5 Sb 0.61663 0.00000 0.25000 1.00000
  Sb6 Sb 0.38337 0.38337 0.25000 1.00000
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